Molecule SMILES: CN1C2CCC2(O)C1=O
Rotational constants A, B, C (GHz): 2.28106, 1.73495, 1.23249
Dipole moment mu (Debye): 3.1693
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1064.275
Zero-point vibrational energy (Hartree): 0.147067
Internal energy at 0 K (Hartree): -439.090861
Internal energy at 298.15 K (Hartree): -439.08199
Enthalpy at 298.15 K (Hartree): -439.081046
Free energy at 298.15 K (Hartree): -439.124416
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -1753.7326602771
Atomization energy at 298.15 K (kcal/mol): -1764.1637423841
Atomization enthalpy at 298.15 K (kcal/mol): -1774.239654397
Atomization free energy at 298.15 K (kcal/mol): -1631.65517689