Molecule SMILES: CC1=CN(CC1)C(=O)C
Rotational constants A, B, C (GHz): 3.49535, 1.06282, 0.83175
Dipole moment mu (Debye): 3.529
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1403.5404
Zero-point vibrational energy (Hartree): 0.170458
Internal energy at 0 K (Hartree): -403.207038
Internal energy at 298.15 K (Hartree): -403.197447
Enthalpy at 298.15 K (Hartree): -403.196503
Free energy at 298.15 K (Hartree): -403.242043
Heat capacity at 298.15 K (cal/mol K): 34.465
Atomization energy at 0 K (kcal/mol): -1962.968006219
Atomization energy at 298.15 K (kcal/mol): -1974.725014843
Atomization enthalpy at 298.15 K (kcal/mol): -1985.986918866
Atomization free energy at 298.15 K (kcal/mol): -1828.6854727821