Molecule SMILES: CC1C2CN1C1CC1O2
Rotational constants A, B, C (GHz): 3.02106, 1.60736, 1.46958
Dipole moment mu (Debye): 0.2753
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 998.6035
Zero-point vibrational energy (Hartree): 0.172827
Internal energy at 0 K (Hartree): -403.085343
Internal energy at 298.15 K (Hartree): -403.078033
Enthalpy at 298.15 K (Hartree): -403.077089
Free energy at 298.15 K (Hartree): -403.116522
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1886.6032984641
Atomization energy at 298.15 K (kcal/mol): -1899.7916551171
Atomization enthalpy at 298.15 K (kcal/mol): -1911.05355914
Atomization free energy at 298.15 K (kcal/mol): -1749.919915593