Molecule SMILES: CCC12CC(=O)N1C2C
Rotational constants A, B, C (GHz): 2.70367, 1.25536, 1.04129
Dipole moment mu (Debye): 4.2515
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1242.8663
Zero-point vibrational energy (Hartree): 0.169361
Internal energy at 0 K (Hartree): -403.144884
Internal energy at 298.15 K (Hartree): -403.135594
Enthalpy at 298.15 K (Hartree): -403.13465
Free energy at 298.15 K (Hartree): -403.179005
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -1923.9658118331
Atomization energy at 298.15 K (kcal/mol): -1935.9117006661
Atomization enthalpy at 298.15 K (kcal/mol): -1947.173604689
Atomization free energy at 298.15 K (kcal/mol): -1789.1285604401