Molecule SMILES: COC(=O)c1ncon1
Rotational constants A, B, C (GHz): 4.81386, 1.08088, 0.88763
Dipole moment mu (Debye): 0.9525
Isotropic polarizability alpha (Bohr^3): 61.01
HOMO energy (Hartree): -0.2924
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1217.8538
Zero-point vibrational energy (Hartree): 0.089108
Internal energy at 0 K (Hartree): -489.900119
Internal energy at 298.15 K (Hartree): -489.892252
Enthalpy at 298.15 K (Hartree): -489.891307
Free energy at 298.15 K (Hartree): -489.933891
Heat capacity at 298.15 K (cal/mol K): 26.516
Atomization energy at 0 K (kcal/mol): -1349.4455543201
Atomization energy at 298.15 K (kcal/mol): -1356.0626367251
Atomization enthalpy at 298.15 K (kcal/mol): -1363.1729412041
Atomization free energy at 298.15 K (kcal/mol): -1260.3675142251