Molecule SMILES: CC1(CN(C1)C=O)C
Rotational constants A, B, C (GHz): 4.55964, 1.18057, 1.16733
Dipole moment mu (Debye): 4.3713
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1120.5531
Zero-point vibrational energy (Hartree): 0.164373
Internal energy at 0 K (Hartree): -365.082965
Internal energy at 298.15 K (Hartree): -365.074123
Enthalpy at 298.15 K (Hartree): -365.073178
Free energy at 298.15 K (Hartree): -365.1175
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1788.95913301
Atomization energy at 298.15 K (kcal/mol): -1800.296965622
Atomization enthalpy at 298.15 K (kcal/mol): -1810.96587364
Atomization free energy at 298.15 K (kcal/mol): -1663.5087887481