Molecule SMILES: CN1CC(C1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.48709, 0.96336, 0.84374
Dipole moment mu (Debye): 0.8535
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0978
HOMO-LUMO gap (Hartree): 0.1253
Electronic spatial extent r2 (Bohr^2): 1385.782
Zero-point vibrational energy (Hartree): 0.145463
Internal energy at 0 K (Hartree): -439.072349
Internal energy at 298.15 K (Hartree): -439.063051
Enthalpy at 298.15 K (Hartree): -439.062106
Free energy at 298.15 K (Hartree): -439.107946
Heat capacity at 298.15 K (cal/mol K): 32.422
Atomization energy at 0 K (kcal/mol): -1742.116213669
Atomization energy at 298.15 K (kcal/mol): -1752.279349433
Atomization enthalpy at 298.15 K (kcal/mol): -1762.354633937
Atomization free energy at 298.15 K (kcal/mol): -1621.3201036601