Molecule SMILES: CC1C2CN2C11CC1O
Rotational constants A, B, C (GHz): 2.60905, 1.47338, 1.20533
Dipole moment mu (Debye): 1.6334
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1114.5215
Zero-point vibrational energy (Hartree): 0.170109
Internal energy at 0 K (Hartree): -403.080932
Internal energy at 298.15 K (Hartree): -403.07225
Enthalpy at 298.15 K (Hartree): -403.071306
Free energy at 298.15 K (Hartree): -403.113809
Heat capacity at 298.15 K (cal/mol K): 33.888
Atomization energy at 0 K (kcal/mol): -1883.8353562651
Atomization energy at 298.15 K (kcal/mol): -1896.1627705701
Atomization enthalpy at 298.15 K (kcal/mol): -1907.424674593
Atomization free energy at 298.15 K (kcal/mol): -1748.217483676