Molecule SMILES: CC1(C)CC(N)C(=O)O1
Rotational constants A, B, C (GHz): 2.61408, 1.30901, 1.10802
Dipole moment mu (Debye): 3.3931
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1197.2727
Zero-point vibrational energy (Hartree): 0.170638
Internal energy at 0 K (Hartree): -440.341439
Internal energy at 298.15 K (Hartree): -440.332118
Enthalpy at 298.15 K (Hartree): -440.331174
Free energy at 298.15 K (Hartree): -440.375101
Heat capacity at 298.15 K (cal/mol K): 35.4
Atomization energy at 0 K (kcal/mol): -1910.629990565
Atomization energy at 298.15 K (kcal/mol): -1922.55579911
Atomization enthalpy at 298.15 K (kcal/mol): -1933.817703133
Atomization free energy at 298.15 K (kcal/mol): -1775.248688869