Molecule SMILES: CC1(CO)NC1CCO
Rotational constants A, B, C (GHz): 4.43201, 0.6675, 0.63198
Dipole moment mu (Debye): 0.9862
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1806.1084
Zero-point vibrational energy (Hartree): 0.192091
Internal energy at 0 K (Hartree): -441.449894
Internal energy at 298.15 K (Hartree): -441.438896
Enthalpy at 298.15 K (Hartree): -441.437952
Free energy at 298.15 K (Hartree): -441.486791
Heat capacity at 298.15 K (cal/mol K): 39.114
Atomization energy at 0 K (kcal/mol): -1978.343859246
Atomization energy at 298.15 K (kcal/mol): -1990.994440686
Atomization enthalpy at 298.15 K (kcal/mol): -2003.442336719
Atomization free energy at 298.15 K (kcal/mol): -1831.621587393