Molecule SMILES: N=C1CC=CCOCO1
Rotational constants A, B, C (GHz): 2.60498, 1.57232, 1.08624
Dipole moment mu (Debye): 2.6689
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1106.8198
Zero-point vibrational energy (Hartree): 0.149563
Internal energy at 0 K (Hartree): -439.081915
Internal energy at 298.15 K (Hartree): -439.074072
Enthalpy at 298.15 K (Hartree): -439.073128
Free energy at 298.15 K (Hartree): -439.11447
Heat capacity at 298.15 K (cal/mol K): 30.239
Atomization energy at 0 K (kcal/mol): -1748.118964763
Atomization energy at 298.15 K (kcal/mol): -1759.1951261221
Atomization enthalpy at 298.15 K (kcal/mol): -1769.271038135
Atomization free energy at 298.15 K (kcal/mol): -1625.413972376