Molecule SMILES: CN1C2C1C1C2OC1=O
Rotational constants A, B, C (GHz): 3.27028, 1.4584, 1.29486
Dipole moment mu (Debye): 5.2339
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1011.4987
Zero-point vibrational energy (Hartree): 0.124227
Internal energy at 0 K (Hartree): -437.837827
Internal energy at 298.15 K (Hartree): -437.830657
Enthalpy at 298.15 K (Hartree): -437.829713
Free energy at 298.15 K (Hartree): -437.869379
Heat capacity at 298.15 K (cal/mol K): 28.008
Atomization energy at 0 K (kcal/mol): -1595.294167885
Atomization energy at 298.15 K (kcal/mol): -1605.015537313
Atomization enthalpy at 298.15 K (kcal/mol): -1613.905457316
Atomization free energy at 298.15 K (kcal/mol): -1485.330745743