Molecule SMILES: O=CC1(CC2CN12)C#C
Rotational constants A, B, C (GHz): 2.31654, 1.70421, 1.23363
Dipole moment mu (Debye): 1.3947
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1033.8191
Zero-point vibrational energy (Hartree): 0.122075
Internal energy at 0 K (Hartree): -400.665164
Internal energy at 298.15 K (Hartree): -400.656835
Enthalpy at 298.15 K (Hartree): -400.655891
Free energy at 298.15 K (Hartree): -400.698208
Heat capacity at 298.15 K (cal/mol K): 31.2
Atomization energy at 0 K (kcal/mol): -1623.6224341811
Atomization energy at 298.15 K (kcal/mol): -1632.617148187
Atomization enthalpy at 298.15 K (kcal/mol): -1641.50706819
Atomization free energy at 298.15 K (kcal/mol): -1514.8512791391