Molecule SMILES: NC(=O)C1(CC1)C1CO1
Rotational constants A, B, C (GHz): 2.72849, 1.39179, 1.05305
Dipole moment mu (Debye): 3.175
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1148.5582
Zero-point vibrational energy (Hartree): 0.1468
Internal energy at 0 K (Hartree): -439.081334
Internal energy at 298.15 K (Hartree): -439.072328
Enthalpy at 298.15 K (Hartree): -439.071384
Free energy at 298.15 K (Hartree): -439.115352
Heat capacity at 298.15 K (cal/mol K): 33.492
Atomization energy at 0 K (kcal/mol): -1747.7543820341
Atomization energy at 298.15 K (kcal/mol): -1758.100750426
Atomization enthalpy at 298.15 K (kcal/mol): -1768.176662439
Atomization free energy at 298.15 K (kcal/mol): -1625.967435314