Molecule SMILES: C1CC1(C(=O)N2CC2)O
Rotational constants A, B, C (GHz): 3.18086, 1.29993, 1.04056
Dipole moment mu (Debye): 2.1349
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1171.8242
Zero-point vibrational energy (Hartree): 0.146392
Internal energy at 0 K (Hartree): -439.065906
Internal energy at 298.15 K (Hartree): -439.05707
Enthalpy at 298.15 K (Hartree): -439.056126
Free energy at 298.15 K (Hartree): -439.099661
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1738.0731731821
Atomization energy at 298.15 K (kcal/mol): -1748.5262181041
Atomization enthalpy at 298.15 K (kcal/mol): -1758.602130117
Atomization free energy at 298.15 K (kcal/mol): -1616.121191595