Molecule SMILES: COC12CC1(C)NC2=O
Rotational constants A, B, C (GHz): 2.12807, 1.69139, 1.13429
Dipole moment mu (Debye): 3.4355
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1128.5189
Zero-point vibrational energy (Hartree): 0.145841
Internal energy at 0 K (Hartree): -439.069003
Internal energy at 298.15 K (Hartree): -439.059883
Enthalpy at 298.15 K (Hartree): -439.058939
Free energy at 298.15 K (Hartree): -439.102902
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -1740.0165685551
Atomization energy at 298.15 K (kcal/mol): -1750.2914009211
Atomization enthalpy at 298.15 K (kcal/mol): -1760.367312934
Atomization free energy at 298.15 K (kcal/mol): -1618.1549482641