Molecule SMILES: C#CC12CC(N1)C21CN1
Rotational constants A, B, C (GHz): 2.43741, 1.67037, 1.27421
Dipole moment mu (Debye): 1.4196
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1034.2292
Zero-point vibrational energy (Hartree): 0.136121
Internal energy at 0 K (Hartree): -380.725827
Internal energy at 298.15 K (Hartree): -380.718132
Enthalpy at 298.15 K (Hartree): -380.717188
Free energy at 298.15 K (Hartree): -380.757807
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1649.418074153
Atomization energy at 298.15 K (kcal/mol): -1659.6991816091
Atomization enthalpy at 298.15 K (kcal/mol): -1669.182097617
Atomization free energy at 298.15 K (kcal/mol): -1533.2416854021