Molecule SMILES: O=C1C2CC1N=COC2
Rotational constants A, B, C (GHz): 2.41834, 1.80957, 1.5944
Dipole moment mu (Debye): 3.3812
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 915.591
Zero-point vibrational energy (Hartree): 0.126046
Internal energy at 0 K (Hartree): -437.88824
Internal energy at 298.15 K (Hartree): -437.881037
Enthalpy at 298.15 K (Hartree): -437.880093
Free energy at 298.15 K (Hartree): -437.920179
Heat capacity at 298.15 K (cal/mol K): 27.315
Atomization energy at 0 K (kcal/mol): -1626.928779102
Atomization energy at 298.15 K (kcal/mol): -1636.629440733
Atomization enthalpy at 298.15 K (kcal/mol): -1645.519360736
Atomization free energy at 298.15 K (kcal/mol): -1517.208202943