Molecule SMILES: CC1CC1NC(=O)CO
Rotational constants A, B, C (GHz): 3.62747, 0.8637, 0.80089
Dipole moment mu (Debye): 4.1229
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1498.9655
Zero-point vibrational energy (Hartree): 0.169582
Internal energy at 0 K (Hartree): -440.301978
Internal energy at 298.15 K (Hartree): -440.29195
Enthalpy at 298.15 K (Hartree): -440.291006
Free energy at 298.15 K (Hartree): -440.338098
Heat capacity at 298.15 K (cal/mol K): 35.942
Atomization energy at 0 K (kcal/mol): -1885.8678579161
Atomization energy at 298.15 K (kcal/mol): -1897.350017598
Atomization enthalpy at 298.15 K (kcal/mol): -1908.611921621
Atomization free energy at 298.15 K (kcal/mol): -1752.028973342