Molecule SMILES: CC1NC11CC2CC1O2
Rotational constants A, B, C (GHz): 3.55171, 1.28688, 1.2135
Dipole moment mu (Debye): 0.8709
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1119.015
Zero-point vibrational energy (Hartree): 0.172399
Internal energy at 0 K (Hartree): -403.102261
Internal energy at 298.15 K (Hartree): -403.094527
Enthalpy at 298.15 K (Hartree): -403.093582
Free energy at 298.15 K (Hartree): -403.134306
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1897.219495726
Atomization energy at 298.15 K (kcal/mol): -1910.1417885631
Atomization enthalpy at 298.15 K (kcal/mol): -1921.403065077
Atomization free energy at 298.15 K (kcal/mol): -1761.079535649