Molecule SMILES: NC(=O)C12CC1CC2O
Rotational constants A, B, C (GHz): 2.54977, 1.48876, 1.11356
Dipole moment mu (Debye): 3.792
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1113.237
Zero-point vibrational energy (Hartree): 0.14787
Internal energy at 0 K (Hartree): -439.091431
Internal energy at 298.15 K (Hartree): -439.082742
Enthalpy at 298.15 K (Hartree): -439.081798
Free energy at 298.15 K (Hartree): -439.124915
Heat capacity at 298.15 K (cal/mol K): 33.104
Atomization energy at 0 K (kcal/mol): -1754.090340407
Atomization energy at 298.15 K (kcal/mol): -1764.635629152
Atomization enthalpy at 298.15 K (kcal/mol): -1774.711541165
Atomization free energy at 298.15 K (kcal/mol): -1631.968303881