Molecule SMILES: OC12CC1C(C2)NC=O
Rotational constants A, B, C (GHz): 4.49752, 0.87185, 0.82502
Dipole moment mu (Debye): 3.5277
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1397.8392
Zero-point vibrational energy (Hartree): 0.147093
Internal energy at 0 K (Hartree): -439.074161
Internal energy at 298.15 K (Hartree): -439.065419
Enthalpy at 298.15 K (Hartree): -439.064475
Free energy at 298.15 K (Hartree): -439.108467
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -1743.2532599771
Atomization energy at 298.15 K (kcal/mol): -1753.765290745
Atomization enthalpy at 298.15 K (kcal/mol): -1763.841202758
Atomization free energy at 298.15 K (kcal/mol): -1621.6470358491