Molecule SMILES: OC1CN2CC1C(=O)C2
Rotational constants A, B, C (GHz): 2.231, 2.02937, 1.4703
Dipole moment mu (Debye): 3.5156
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 946.6633
Zero-point vibrational energy (Hartree): 0.149893
Internal energy at 0 K (Hartree): -439.091166
Internal energy at 298.15 K (Hartree): -439.083831
Enthalpy at 298.15 K (Hartree): -439.082887
Free energy at 298.15 K (Hartree): -439.122844
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1753.924050522
Atomization energy at 298.15 K (kcal/mol): -1765.318986453
Atomization enthalpy at 298.15 K (kcal/mol): -1775.394898466
Atomization free energy at 298.15 K (kcal/mol): -1630.668732742