Molecule SMILES: CC(O)C12CC1OC=N2
Rotational constants A, B, C (GHz): 3.2951, 1.33788, 1.12186
Dipole moment mu (Debye): 1.2433
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1110.1789
Zero-point vibrational energy (Hartree): 0.147334
Internal energy at 0 K (Hartree): -439.079576
Internal energy at 298.15 K (Hartree): -439.071197
Enthalpy at 298.15 K (Hartree): -439.070252
Free energy at 298.15 K (Hartree): -439.112545
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1746.651221212
Atomization energy at 298.15 K (kcal/mol): -1757.391037747
Atomization enthalpy at 298.15 K (kcal/mol): -1767.466322251
Atomization free energy at 298.15 K (kcal/mol): -1624.206017551