Molecule SMILES: CC1CC2C(=O)NC12C
Rotational constants A, B, C (GHz): 2.2787, 1.52299, 1.28696
Dipole moment mu (Debye): 3.9537
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1110.7097
Zero-point vibrational energy (Hartree): 0.170649
Internal energy at 0 K (Hartree): -403.170402
Internal energy at 298.15 K (Hartree): -403.1616
Enthalpy at 298.15 K (Hartree): -403.160655
Free energy at 298.15 K (Hartree): -403.203569
Heat capacity at 298.15 K (cal/mol K): 33.971
Atomization energy at 0 K (kcal/mol): -1939.9785864951
Atomization energy at 298.15 K (kcal/mol): -1952.2306997201
Atomization enthalpy at 298.15 K (kcal/mol): -1963.491976234
Atomization free energy at 298.15 K (kcal/mol): -1804.5426915161