Molecule SMILES: CC1C2OCC12C(N)=O
Rotational constants A, B, C (GHz): 2.71144, 1.33896, 1.11607
Dipole moment mu (Debye): 2.9651
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1145.9135
Zero-point vibrational energy (Hartree): 0.14697
Internal energy at 0 K (Hartree): -439.077929
Internal energy at 298.15 K (Hartree): -439.068978
Enthalpy at 298.15 K (Hartree): -439.068033
Free energy at 298.15 K (Hartree): -439.111663
Heat capacity at 298.15 K (cal/mol K): 33.198
Atomization energy at 0 K (kcal/mol): -1745.6177138891
Atomization energy at 298.15 K (kcal/mol): -1755.9985952761
Atomization enthalpy at 298.15 K (kcal/mol): -1766.07387978
Atomization free energy at 298.15 K (kcal/mol): -1623.6525546131