Molecule SMILES: NC(=O)C1CC2CC1O2
Rotational constants A, B, C (GHz): 3.48438, 1.31673, 1.1446
Dipole moment mu (Debye): 4.3465
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1094.9083
Zero-point vibrational energy (Hartree): 0.149009
Internal energy at 0 K (Hartree): -439.095881
Internal energy at 298.15 K (Hartree): -439.087845
Enthalpy at 298.15 K (Hartree): -439.086901
Free energy at 298.15 K (Hartree): -439.129191
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1756.8827554571
Atomization energy at 298.15 K (kcal/mol): -1767.8378075791
Atomization enthalpy at 298.15 K (kcal/mol): -1777.913719592
Atomization free energy at 298.15 K (kcal/mol): -1634.651532365