Molecule SMILES: CC(CO)C12CCC1N2
Rotational constants A, B, C (GHz): 3.30736, 1.02267, 0.89982
Dipole moment mu (Debye): 1.3786
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1377.1613
Zero-point vibrational energy (Hartree): 0.19397
Internal energy at 0 K (Hartree): -404.306293
Internal energy at 298.15 K (Hartree): -404.296682
Enthalpy at 298.15 K (Hartree): -404.295738
Free energy at 298.15 K (Hartree): -404.341078
Heat capacity at 298.15 K (cal/mol K): 36.057
Atomization energy at 0 K (kcal/mol): -2024.9087921
Atomization energy at 298.15 K (kcal/mol): -2038.430356032
Atomization enthalpy at 298.15 K (kcal/mol): -2050.878252065
Atomization free energy at 298.15 K (kcal/mol): -1877.117244911