Molecule SMILES: CC(=O)N1CC1(C)CO
Rotational constants A, B, C (GHz): 2.60987, 1.17851, 1.04966
Dipole moment mu (Debye): 3.9373
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1260.985
Zero-point vibrational energy (Hartree): 0.167944
Internal energy at 0 K (Hartree): -440.291869
Internal energy at 298.15 K (Hartree): -440.281448
Enthalpy at 298.15 K (Hartree): -440.280503
Free energy at 298.15 K (Hartree): -440.327832
Heat capacity at 298.15 K (cal/mol K): 36.938
Atomization energy at 0 K (kcal/mol): -1879.5243694351
Atomization energy at 298.15 K (kcal/mol): -1890.7599180801
Atomization enthalpy at 298.15 K (kcal/mol): -1902.021194594
Atomization free energy at 298.15 K (kcal/mol): -1745.586965948