Molecule SMILES: CCC12CC(CO)C1N2
Rotational constants A, B, C (GHz): 3.96241, 0.86965, 0.80245
Dipole moment mu (Debye): 1.2317
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1520.3447
Zero-point vibrational energy (Hartree): 0.19387
Internal energy at 0 K (Hartree): -404.307172
Internal energy at 298.15 K (Hartree): -404.297475
Enthalpy at 298.15 K (Hartree): -404.296531
Free energy at 298.15 K (Hartree): -404.342008
Heat capacity at 298.15 K (cal/mol K): 36.075
Atomization energy at 0 K (kcal/mol): -2025.460372511
Atomization energy at 298.15 K (kcal/mol): -2038.9279706691
Atomization enthalpy at 298.15 K (kcal/mol): -2051.375866702
Atomization free energy at 298.15 K (kcal/mol): -1877.7008282811