Molecule SMILES: CC1CC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.60964, 1.74779, 1.2261
Dipole moment mu (Debye): 3.0307
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 973.64
Zero-point vibrational energy (Hartree): 0.143805
Internal energy at 0 K (Hartree): -363.920518
Internal energy at 298.15 K (Hartree): -363.913058
Enthalpy at 298.15 K (Hartree): -363.912114
Free energy at 298.15 K (Hartree): -363.952167
Heat capacity at 298.15 K (cal/mol K): 28.565
Atomization energy at 0 K (kcal/mol): -1687.3647984011
Atomization energy at 298.15 K (kcal/mol): -1697.792742963
Atomization enthalpy at 298.15 K (kcal/mol): -1707.27628648
Atomization free energy at 298.15 K (kcal/mol): -1573.474424937