Molecule SMILES: C#CC1C2NC2C11CC1
Rotational constants A, B, C (GHz): 2.23805, 1.74533, 1.20434
Dipole moment mu (Debye): 2.0581
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1076.033
Zero-point vibrational energy (Hartree): 0.146982
Internal energy at 0 K (Hartree): -364.70912
Internal energy at 298.15 K (Hartree): -364.701045
Enthalpy at 298.15 K (Hartree): -364.700101
Free energy at 298.15 K (Hartree): -364.741571
Heat capacity at 298.15 K (cal/mol K): 31.935
Atomization energy at 0 K (kcal/mol): -1787.538452634
Atomization energy at 298.15 K (kcal/mol): -1798.4702869231
Atomization enthalpy at 298.15 K (kcal/mol): -1808.546198936
Atomization free energy at 298.15 K (kcal/mol): -1665.2802466551