Molecule SMILES: CC1C2CN2CC1(C)O
Rotational constants A, B, C (GHz): 2.36381, 1.63105, 1.2905
Dipole moment mu (Debye): 1.7939
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1099.5326
Zero-point vibrational energy (Hartree): 0.194533
Internal energy at 0 K (Hartree): -404.330909
Internal energy at 298.15 K (Hartree): -404.322059
Enthalpy at 298.15 K (Hartree): -404.321114
Free energy at 298.15 K (Hartree): -404.363557
Heat capacity at 298.15 K (cal/mol K): 35.758
Atomization energy at 0 K (kcal/mol): -2040.3555536441
Atomization energy at 298.15 K (kcal/mol): -2054.3546519251
Atomization enthalpy at 298.15 K (kcal/mol): -2066.801920449
Atomization free energy at 298.15 K (kcal/mol): -1891.2230197221