Molecule SMILES: OC12CC1C1NC2C1=O
Rotational constants A, B, C (GHz): 2.88968, 1.73292, 1.40648
Dipole moment mu (Debye): 2.69
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 931.5575
Zero-point vibrational energy (Hartree): 0.125482
Internal energy at 0 K (Hartree): -437.835445
Internal energy at 298.15 K (Hartree): -437.828438
Enthalpy at 298.15 K (Hartree): -437.827494
Free energy at 298.15 K (Hartree): -437.866582
Heat capacity at 298.15 K (cal/mol K): 28.482
Atomization energy at 0 K (kcal/mol): -1593.799441447
Atomization energy at 298.15 K (kcal/mol): -1603.623094842
Atomization enthalpy at 298.15 K (kcal/mol): -1612.513014845
Atomization free energy at 298.15 K (kcal/mol): -1483.5756030701