Molecule SMILES: CC#CC12NC1CC2O
Rotational constants A, B, C (GHz): 3.3385, 0.93774, 0.84264
Dipole moment mu (Debye): 2.8169
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1441.6598
Zero-point vibrational energy (Hartree): 0.146862
Internal energy at 0 K (Hartree): -401.882171
Internal energy at 298.15 K (Hartree): -401.873015
Enthalpy at 298.15 K (Hartree): -401.872071
Free energy at 298.15 K (Hartree): -401.917822
Heat capacity at 298.15 K (cal/mol K): 33.306
Atomization energy at 0 K (kcal/mol): -1759.4536598301
Atomization energy at 298.15 K (kcal/mol): -1769.7065293811
Atomization enthalpy at 298.15 K (kcal/mol): -1779.782441394
Atomization free energy at 298.15 K (kcal/mol): -1638.947458979