Molecule SMILES: CC1(NC=O)C2CC1O2
Rotational constants A, B, C (GHz): 3.59156, 1.23772, 1.06227
Dipole moment mu (Debye): 2.7239
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1144.6995
Zero-point vibrational energy (Hartree): 0.147041
Internal energy at 0 K (Hartree): -439.035698
Internal energy at 298.15 K (Hartree): -439.027446
Enthalpy at 298.15 K (Hartree): -439.026502
Free energy at 298.15 K (Hartree): -439.069263
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -1719.1173813101
Atomization energy at 298.15 K (kcal/mol): -1729.936891488
Atomization enthalpy at 298.15 K (kcal/mol): -1740.012803501
Atomization free energy at 298.15 K (kcal/mol): -1597.046173013