Molecule SMILES: CC1(O)CNC1(C)C=O
Rotational constants A, B, C (GHz): 2.24979, 1.47296, 1.36705
Dipole moment mu (Debye): 3.0015
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1091.9908
Zero-point vibrational energy (Hartree): 0.168007
Internal energy at 0 K (Hartree): -440.276995
Internal energy at 298.15 K (Hartree): -440.267136
Enthalpy at 298.15 K (Hartree): -440.266191
Free energy at 298.15 K (Hartree): -440.311075
Heat capacity at 298.15 K (cal/mol K): 36.935
Atomization energy at 0 K (kcal/mol): -1870.190800569
Atomization energy at 298.15 K (kcal/mol): -1881.7790092721
Atomization enthalpy at 298.15 K (kcal/mol): -1893.040285786
Atomization free energy at 298.15 K (kcal/mol): -1735.071797635