Molecule SMILES: CC1CC(CO)N2CC12
Rotational constants A, B, C (GHz): 2.86161, 1.22683, 1.10612
Dipole moment mu (Debye): 0.9786
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1226.5004
Zero-point vibrational energy (Hartree): 0.195656
Internal energy at 0 K (Hartree): -404.331699
Internal energy at 298.15 K (Hartree): -404.322845
Enthalpy at 298.15 K (Hartree): -404.321901
Free energy at 298.15 K (Hartree): -404.364995
Heat capacity at 298.15 K (cal/mol K): 34.595
Atomization energy at 0 K (kcal/mol): -2040.8512857541
Atomization energy at 298.15 K (kcal/mol): -2054.847873999
Atomization enthalpy at 298.15 K (kcal/mol): -2067.2957700321
Atomization free energy at 298.15 K (kcal/mol): -1892.1253776641