Molecule SMILES: CC1(CN(C1)CC=O)C
Rotational constants A, B, C (GHz): 4.07852, 0.75866, 0.74897
Dipole moment mu (Debye): 3.0207
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1624.6125
Zero-point vibrational energy (Hartree): 0.191406
Internal energy at 0 K (Hartree): -404.337976
Internal energy at 298.15 K (Hartree): -404.327905
Enthalpy at 298.15 K (Hartree): -404.32696
Free energy at 298.15 K (Hartree): -404.37351
Heat capacity at 298.15 K (cal/mol K): 36.835
Atomization energy at 0 K (kcal/mol): -2044.7901597471
Atomization energy at 298.15 K (kcal/mol): -2058.023069539
Atomization enthalpy at 298.15 K (kcal/mol): -2070.470338063
Atomization free energy at 298.15 K (kcal/mol): -1897.468616799