Molecule SMILES: CC12CN(C1)C2(C)C#C
Rotational constants A, B, C (GHz): 2.32141, 1.51081, 1.43061
Dipole moment mu (Debye): 1.9665
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1079.1654
Zero-point vibrational energy (Hartree): 0.169061
Internal energy at 0 K (Hartree): -365.903202
Internal energy at 298.15 K (Hartree): -365.894111
Enthalpy at 298.15 K (Hartree): -365.893167
Free energy at 298.15 K (Hartree): -365.936348
Heat capacity at 298.15 K (cal/mol K): 35.456
Atomization energy at 0 K (kcal/mol): -1908.984034458
Atomization energy at 298.15 K (kcal/mol): -1921.0554250911
Atomization enthalpy at 298.15 K (kcal/mol): -1932.317329114
Atomization free energy at 298.15 K (kcal/mol): -1773.790985462