Molecule SMILES: CC1(O)CC11COC=N1
Rotational constants A, B, C (GHz): 3.13039, 1.33865, 1.16018
Dipole moment mu (Debye): 2.0385
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1102.0723
Zero-point vibrational energy (Hartree): 0.147171
Internal energy at 0 K (Hartree): -439.084954
Internal energy at 298.15 K (Hartree): -439.076557
Enthalpy at 298.15 K (Hartree): -439.075613
Free energy at 298.15 K (Hartree): -439.117794
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1750.0259646141
Atomization energy at 298.15 K (kcal/mol): -1760.754485987
Atomization enthalpy at 298.15 K (kcal/mol): -1770.830398
Atomization free energy at 298.15 K (kcal/mol): -1627.4998122921