Molecule SMILES: C1CC1(CC=O)N2CC2
Rotational constants A, B, C (GHz): 3.4678, 1.04536, 0.9346
Dipole moment mu (Debye): 2.2432
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1305.5997
Zero-point vibrational energy (Hartree): 0.168989
Internal energy at 0 K (Hartree): -403.102093
Internal energy at 298.15 K (Hartree): -403.092872
Enthalpy at 298.15 K (Hartree): -403.091928
Free energy at 298.15 K (Hartree): -403.13727
Heat capacity at 298.15 K (cal/mol K): 33.957
Atomization energy at 0 K (kcal/mol): -1897.1140742141
Atomization energy at 298.15 K (kcal/mol): -1909.1032611681
Atomization enthalpy at 298.15 K (kcal/mol): -1920.365165191
Atomization free energy at 298.15 K (kcal/mol): -1762.939472325