Molecule SMILES: C1CC(C1)(CC(=O)N)O
Rotational constants A, B, C (GHz): 2.7822, 1.18075, 0.99878
Dipole moment mu (Debye): 4.1086
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1253.3013
Zero-point vibrational energy (Hartree): 0.170501
Internal energy at 0 K (Hartree): -440.315024
Internal energy at 298.15 K (Hartree): -440.305678
Enthalpy at 298.15 K (Hartree): -440.304733
Free energy at 298.15 K (Hartree): -440.349707
Heat capacity at 298.15 K (cal/mol K): 35.63
Atomization energy at 0 K (kcal/mol): -1894.05434033
Atomization energy at 298.15 K (kcal/mol): -1905.96446115
Atomization enthalpy at 298.15 K (kcal/mol): -1917.225737664
Atomization free energy at 298.15 K (kcal/mol): -1759.3137253231