Molecule SMILES: CC1CC2C(CO)N2C1
Rotational constants A, B, C (GHz): 2.60281, 1.18917, 1.04986
Dipole moment mu (Debye): 2.0793
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1274.2749
Zero-point vibrational energy (Hartree): 0.195345
Internal energy at 0 K (Hartree): -404.323367
Internal energy at 298.15 K (Hartree): -404.314316
Enthalpy at 298.15 K (Hartree): -404.313372
Free energy at 298.15 K (Hartree): -404.357408
Heat capacity at 298.15 K (cal/mol K): 34.736
Atomization energy at 0 K (kcal/mol): -2035.6228807661
Atomization energy at 298.15 K (kcal/mol): -2049.4958497381
Atomization enthalpy at 298.15 K (kcal/mol): -2061.943745771
Atomization free energy at 298.15 K (kcal/mol): -1887.3644668811