Molecule SMILES: CN1CC1C1CC(=O)O1
Rotational constants A, B, C (GHz): 4.60894, 0.90212, 0.81572
Dipole moment mu (Debye): 3.8397
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1396.2988
Zero-point vibrational energy (Hartree): 0.146954
Internal energy at 0 K (Hartree): -439.074839
Internal energy at 298.15 K (Hartree): -439.066284
Enthalpy at 298.15 K (Hartree): -439.065339
Free energy at 298.15 K (Hartree): -439.108856
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1743.6787110791
Atomization energy at 298.15 K (kcal/mol): -1754.3080860301
Atomization enthalpy at 298.15 K (kcal/mol): -1764.383370534
Atomization free energy at 298.15 K (kcal/mol): -1621.8911368501