Molecule SMILES: OCC#CC1CC2NC12
Rotational constants A, B, C (GHz): 5.10473, 0.67586, 0.64936
Dipole moment mu (Debye): 3.0072
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1733.4289
Zero-point vibrational energy (Hartree): 0.147427
Internal energy at 0 K (Hartree): -401.858896
Internal energy at 298.15 K (Hartree): -401.849885
Enthalpy at 298.15 K (Hartree): -401.84894
Free energy at 298.15 K (Hartree): -401.894763
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1744.8483878551
Atomization energy at 298.15 K (kcal/mol): -1755.192246211
Atomization enthalpy at 298.15 K (kcal/mol): -1765.267530715
Atomization free energy at 298.15 K (kcal/mol): -1624.4777289481