Molecule SMILES: CC1(CO)CC1N1CC1
Rotational constants A, B, C (GHz): 3.75809, 0.87694, 0.85107
Dipole moment mu (Debye): 2.2213
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1472.7593
Zero-point vibrational energy (Hartree): 0.19241
Internal energy at 0 K (Hartree): -404.296032
Internal energy at 298.15 K (Hartree): -404.286034
Enthalpy at 298.15 K (Hartree): -404.28509
Free energy at 298.15 K (Hartree): -404.331069
Heat capacity at 298.15 K (cal/mol K): 37.106
Atomization energy at 0 K (kcal/mol): -2018.4699222511
Atomization energy at 298.15 K (kcal/mol): -2031.7486402
Atomization enthalpy at 298.15 K (kcal/mol): -2044.1965362331
Atomization free energy at 298.15 K (kcal/mol): -1870.83650733