Molecule SMILES: OC1CN2C1C(O)C2=O
Rotational constants A, B, C (GHz): 2.39213, 1.56837, 1.22246
Dipole moment mu (Debye): 3.6513
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1042.5982
Zero-point vibrational energy (Hartree): 0.123534
Internal energy at 0 K (Hartree): -474.989081
Internal energy at 298.15 K (Hartree): -474.980743
Enthalpy at 298.15 K (Hartree): -474.979799
Free energy at 298.15 K (Hartree): -475.022311
Heat capacity at 298.15 K (cal/mol K): 30.609
Atomization energy at 0 K (kcal/mol): -1553.5315614081
Atomization energy at 298.15 K (kcal/mol): -1562.5193728151
Atomization enthalpy at 298.15 K (kcal/mol): -1571.409292818
Atomization free energy at 298.15 K (kcal/mol): -1444.365075696