Molecule SMILES: NC(=O)C1C2CC2C1O
Rotational constants A, B, C (GHz): 2.4605, 1.61152, 1.16431
Dipole moment mu (Debye): 2.7615
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1071.3965
Zero-point vibrational energy (Hartree): 0.148402
Internal energy at 0 K (Hartree): -439.08674
Internal energy at 298.15 K (Hartree): -439.07837
Enthalpy at 298.15 K (Hartree): -439.077426
Free energy at 298.15 K (Hartree): -439.12003
Heat capacity at 298.15 K (cal/mol K): 32.366
Atomization energy at 0 K (kcal/mol): -1751.1466956881
Atomization energy at 298.15 K (kcal/mol): -1761.892159804
Atomization enthalpy at 298.15 K (kcal/mol): -1771.968071817
Atomization free energy at 298.15 K (kcal/mol): -1628.902922416