Molecule SMILES: O=CN1C2CCC2C1=O
Rotational constants A, B, C (GHz): 2.88444, 1.46304, 1.10132
Dipole moment mu (Debye): 5.903
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1086.0858
Zero-point vibrational energy (Hartree): 0.124673
Internal energy at 0 K (Hartree): -437.910227
Internal energy at 298.15 K (Hartree): -437.902465
Enthalpy at 298.15 K (Hartree): -437.901521
Free energy at 298.15 K (Hartree): -437.943095
Heat capacity at 298.15 K (cal/mol K): 28.283
Atomization energy at 0 K (kcal/mol): -1640.7258194851
Atomization energy at 298.15 K (kcal/mol): -1650.075703585
Atomization enthalpy at 298.15 K (kcal/mol): -1658.965623588
Atomization free energy at 298.15 K (kcal/mol): -1531.588199187