Molecule SMILES: CC1CC2CC(=O)NC12
Rotational constants A, B, C (GHz): 2.92376, 1.36321, 1.1194
Dipole moment mu (Debye): 3.8254
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1152.061
Zero-point vibrational energy (Hartree): 0.173188
Internal energy at 0 K (Hartree): -403.196692
Internal energy at 298.15 K (Hartree): -403.188622
Enthalpy at 298.15 K (Hartree): -403.187678
Free energy at 298.15 K (Hartree): -403.229456
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1956.4757981051
Atomization energy at 298.15 K (kcal/mol): -1969.1872479181
Atomization enthalpy at 298.15 K (kcal/mol): -1980.449151941
Atomization free energy at 298.15 K (kcal/mol): -1820.7870169991