Molecule SMILES: CC1C(C#C)N1C=O
Rotational constants A, B, C (GHz): 2.34013, 2.17763, 1.44964
Dipole moment mu (Debye): 3.6331
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 904.2246
Zero-point vibrational energy (Hartree): 0.11639
Internal energy at 0 K (Hartree): -362.620455
Internal energy at 298.15 K (Hartree): -362.612147
Enthalpy at 298.15 K (Hartree): -362.611203
Free energy at 298.15 K (Hartree): -362.653173
Heat capacity at 298.15 K (cal/mol K): 29.647
Atomization energy at 0 K (kcal/mol): -1499.415185248
Atomization energy at 298.15 K (kcal/mol): -1507.5338966901
Atomization enthalpy at 298.15 K (kcal/mol): -1515.831448197
Atomization free energy at 298.15 K (kcal/mol): -1399.566580677