Molecule SMILES: CC1CN1C1CC(=O)C1
Rotational constants A, B, C (GHz): 4.16329, 0.90284, 0.79982
Dipole moment mu (Debye): 3.6458
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1447.1374
Zero-point vibrational energy (Hartree): 0.169054
Internal energy at 0 K (Hartree): -403.126163
Internal energy at 298.15 K (Hartree): -403.117109
Enthalpy at 298.15 K (Hartree): -403.116165
Free energy at 298.15 K (Hartree): -403.160668
Heat capacity at 298.15 K (cal/mol K): 33.878
Atomization energy at 0 K (kcal/mol): -1912.2182158441
Atomization energy at 298.15 K (kcal/mol): -1924.3121968011
Atomization enthalpy at 298.15 K (kcal/mol): -1935.574100824
Atomization free energy at 298.15 K (kcal/mol): -1777.621927907