Molecule SMILES: O=CC12C3COC1CN23
Rotational constants A, B, C (GHz): 3.03231, 1.48429, 1.4159
Dipole moment mu (Debye): 2.6631
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 970.3897
Zero-point vibrational energy (Hartree): 0.125365
Internal energy at 0 K (Hartree): -437.841907
Internal energy at 298.15 K (Hartree): -437.834899
Enthalpy at 298.15 K (Hartree): -437.833954
Free energy at 298.15 K (Hartree): -437.873572
Heat capacity at 298.15 K (cal/mol K): 26.885
Atomization energy at 0 K (kcal/mol): -1597.8544046051
Atomization energy at 298.15 K (kcal/mol): -1607.6774304911
Atomization enthalpy at 298.15 K (kcal/mol): -1616.566722985
Atomization free energy at 298.15 K (kcal/mol): -1487.96189098