Molecule SMILES: CC1C(=O)NCC11CO1
Rotational constants A, B, C (GHz): 2.79363, 1.43755, 1.13109
Dipole moment mu (Debye): 3.7961
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1104.3994
Zero-point vibrational energy (Hartree): 0.147949
Internal energy at 0 K (Hartree): -439.112435
Internal energy at 298.15 K (Hartree): -439.103997
Enthalpy at 298.15 K (Hartree): -439.103053
Free energy at 298.15 K (Hartree): -439.145934
Heat capacity at 298.15 K (cal/mol K): 31.589
Atomization energy at 0 K (kcal/mol): -1767.270539443
Atomization energy at 298.15 K (kcal/mol): -1777.973332947
Atomization enthalpy at 298.15 K (kcal/mol): -1788.04924496
Atomization free energy at 298.15 K (kcal/mol): -1645.1579155521