Molecule SMILES: CC1C2C1C(=O)NC2C
Rotational constants A, B, C (GHz): 1.96239, 1.71434, 1.02911
Dipole moment mu (Debye): 3.9573
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1211.4839
Zero-point vibrational energy (Hartree): 0.171935
Internal energy at 0 K (Hartree): -403.194945
Internal energy at 298.15 K (Hartree): -403.186243
Enthalpy at 298.15 K (Hartree): -403.185299
Free energy at 298.15 K (Hartree): -403.228022
Heat capacity at 298.15 K (cal/mol K): 33.474
Atomization energy at 0 K (kcal/mol): -1955.3795398821
Atomization energy at 298.15 K (kcal/mol): -1967.6944040071
Atomization enthalpy at 298.15 K (kcal/mol): -1978.95630803
Atomization free energy at 298.15 K (kcal/mol): -1819.8871690931