Molecule SMILES: CC1=C(N(CC1)C=O)C
Rotational constants A, B, C (GHz): 2.77511, 1.33449, 0.92603
Dipole moment mu (Debye): 3.6843
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1275.7667
Zero-point vibrational energy (Hartree): 0.170613
Internal energy at 0 K (Hartree): -403.202149
Internal energy at 298.15 K (Hartree): -403.192638
Enthalpy at 298.15 K (Hartree): -403.191694
Free energy at 298.15 K (Hartree): -403.236689
Heat capacity at 298.15 K (cal/mol K): 34.375
Atomization energy at 0 K (kcal/mol): -1959.9001147181
Atomization energy at 298.15 K (kcal/mol): -1971.707324062
Atomization enthalpy at 298.15 K (kcal/mol): -1982.969228085
Atomization free energy at 298.15 K (kcal/mol): -1825.325789596