Molecule SMILES: C1CC(C1)(CO)N2CC2
Rotational constants A, B, C (GHz): 2.53627, 1.37659, 1.10674
Dipole moment mu (Debye): 1.0455
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1198.9919
Zero-point vibrational energy (Hartree): 0.193569
Internal energy at 0 K (Hartree): -404.296007
Internal energy at 298.15 K (Hartree): -404.286632
Enthalpy at 298.15 K (Hartree): -404.285687
Free energy at 298.15 K (Hartree): -404.330022
Heat capacity at 298.15 K (cal/mol K): 35.706
Atomization energy at 0 K (kcal/mol): -2018.454234526
Atomization energy at 298.15 K (kcal/mol): -2032.1238905821
Atomization enthalpy at 298.15 K (kcal/mol): -2044.571159106
Atomization free energy at 298.15 K (kcal/mol): -1870.1795054071