Molecule SMILES: CC1CC(C=O)N1C
Rotational constants A, B, C (GHz): 3.51847, 1.36764, 1.10407
Dipole moment mu (Debye): 3.005
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1118.0802
Zero-point vibrational energy (Hartree): 0.163393
Internal energy at 0 K (Hartree): -365.053548
Internal energy at 298.15 K (Hartree): -365.044641
Enthalpy at 298.15 K (Hartree): -365.043697
Free energy at 298.15 K (Hartree): -365.087294
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1770.499700757
Atomization energy at 298.15 K (kcal/mol): -1781.7967452841
Atomization enthalpy at 298.15 K (kcal/mol): -1792.466280811
Atomization free energy at 298.15 K (kcal/mol): -1644.554251894