Molecule SMILES: CC1C2C(O)C(C)N12
Rotational constants A, B, C (GHz): 2.43508, 2.11811, 1.91599
Dipole moment mu (Debye): 1.8527
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 867.2146
Zero-point vibrational energy (Hartree): 0.1652
Internal energy at 0 K (Hartree): -365.010752
Internal energy at 298.15 K (Hartree): -365.002479
Enthalpy at 298.15 K (Hartree): -365.001535
Free energy at 298.15 K (Hartree): -365.04275
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1743.6448255931
Atomization energy at 298.15 K (kcal/mol): -1755.339710826
Atomization enthalpy at 298.15 K (kcal/mol): -1766.009246353
Atomization free energy at 298.15 K (kcal/mol): -1616.6024909981