Molecule SMILES: CN1C2C3OC3C1C2=O
Rotational constants A, B, C (GHz): 2.78565, 1.82018, 1.42675
Dipole moment mu (Debye): 1.4963
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 926.1511
Zero-point vibrational energy (Hartree): 0.124166
Internal energy at 0 K (Hartree): -437.81946
Internal energy at 298.15 K (Hartree): -437.812234
Enthalpy at 298.15 K (Hartree): -437.811289
Free energy at 298.15 K (Hartree): -437.851091
Heat capacity at 298.15 K (cal/mol K): 28.093
Atomization energy at 0 K (kcal/mol): -1583.768710082
Atomization energy at 298.15 K (kcal/mol): -1593.454939006
Atomization enthalpy at 298.15 K (kcal/mol): -1602.3442315
Atomization free energy at 298.15 K (kcal/mol): -1473.854861151