Molecule SMILES: CC1C2CC1(O2)C(N)=O
Rotational constants A, B, C (GHz): 2.55251, 1.50684, 1.16435
Dipole moment mu (Debye): 1.9972
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1102.6297
Zero-point vibrational energy (Hartree): 0.146585
Internal energy at 0 K (Hartree): -439.053551
Internal energy at 298.15 K (Hartree): -439.044673
Enthalpy at 298.15 K (Hartree): -439.043729
Free energy at 298.15 K (Hartree): -439.087677
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1730.3202994871
Atomization energy at 298.15 K (kcal/mol): -1740.746989031
Atomization enthalpy at 298.15 K (kcal/mol): -1750.822901044
Atomization free energy at 298.15 K (kcal/mol): -1608.601123739