Molecule SMILES: COC(=O)C1CN1C=O
Rotational constants A, B, C (GHz): 3.88201, 0.98903, 0.86562
Dipole moment mu (Debye): 4.7356
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1322.8217
Zero-point vibrational energy (Hartree): 0.122561
Internal energy at 0 K (Hartree): -475.041853
Internal energy at 298.15 K (Hartree): -475.03272
Enthalpy at 298.15 K (Hartree): -475.031776
Free energy at 298.15 K (Hartree): -475.076805
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -1586.6464663561
Atomization energy at 298.15 K (kcal/mol): -1595.135408108
Atomization enthalpy at 298.15 K (kcal/mol): -1604.025328111
Atomization free energy at 298.15 K (kcal/mol): -1478.560551142