Molecule SMILES: NC(=O)C1CC2CC2O1
Rotational constants A, B, C (GHz): 2.97242, 1.41493, 1.2517
Dipole moment mu (Debye): 2.8025
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1054.5702
Zero-point vibrational energy (Hartree): 0.149018
Internal energy at 0 K (Hartree): -439.110148
Internal energy at 298.15 K (Hartree): -439.10211
Enthalpy at 298.15 K (Hartree): -439.101165
Free energy at 298.15 K (Hartree): -439.143055
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1765.83542636
Atomization energy at 298.15 K (kcal/mol): -1776.789223464
Atomization enthalpy at 298.15 K (kcal/mol): -1786.864507968
Atomization free energy at 298.15 K (kcal/mol): -1643.351317141