Molecule SMILES: NC(=O)C1C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.79112, 1.49855, 1.16684
Dipole moment mu (Debye): 4.2986
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1075.9222
Zero-point vibrational energy (Hartree): 0.147981
Internal energy at 0 K (Hartree): -439.071949
Internal energy at 298.15 K (Hartree): -439.063593
Enthalpy at 298.15 K (Hartree): -439.062649
Free energy at 298.15 K (Hartree): -439.105224
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1741.8652100691
Atomization energy at 298.15 K (kcal/mol): -1752.619459311
Atomization enthalpy at 298.15 K (kcal/mol): -1762.695371324
Atomization free energy at 298.15 K (kcal/mol): -1619.612024162