Molecule SMILES: OC12CC1(CC2)NC=O
Rotational constants A, B, C (GHz): 3.05396, 1.18175, 1.05512
Dipole moment mu (Debye): 2.9098
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1188.6552
Zero-point vibrational energy (Hartree): 0.146876
Internal energy at 0 K (Hartree): -439.075164
Internal energy at 298.15 K (Hartree): -439.066294
Enthalpy at 298.15 K (Hartree): -439.06535
Free energy at 298.15 K (Hartree): -439.109295
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -1743.882651504
Atomization energy at 298.15 K (kcal/mol): -1754.3143611201
Atomization enthalpy at 298.15 K (kcal/mol): -1764.390273133
Atomization free energy at 298.15 K (kcal/mol): -1622.1666133011