Molecule SMILES: CC1(CN1)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.30615, 1.50258, 1.24083
Dipole moment mu (Debye): 2.2427
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1099.9514
Zero-point vibrational energy (Hartree): 0.145122
Internal energy at 0 K (Hartree): -401.863514
Internal energy at 298.15 K (Hartree): -401.854428
Enthalpy at 298.15 K (Hartree): -401.853484
Free energy at 298.15 K (Hartree): -401.897167
Heat capacity at 298.15 K (cal/mol K): 34.404
Atomization energy at 0 K (kcal/mol): -1747.746224417
Atomization energy at 298.15 K (kcal/mol): -1758.043019598
Atomization enthalpy at 298.15 K (kcal/mol): -1768.118931611
Atomization free energy at 298.15 K (kcal/mol): -1625.9862605841