Molecule SMILES: CC1COCC1OC=N
Rotational constants A, B, C (GHz): 2.63743, 1.15087, 0.90722
Dipole moment mu (Debye): 3.3827
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1331.8404
Zero-point vibrational energy (Hartree): 0.17071
Internal energy at 0 K (Hartree): -440.286448
Internal energy at 298.15 K (Hartree): -440.27702
Enthalpy at 298.15 K (Hartree): -440.276076
Free energy at 298.15 K (Hartree): -440.32277
Heat capacity at 298.15 K (cal/mol K): 33.32
Atomization energy at 0 K (kcal/mol): -1876.1226431461
Atomization energy at 298.15 K (kcal/mol): -1887.981308228
Atomization enthalpy at 298.15 K (kcal/mol): -1899.243212251
Atomization free energy at 298.15 K (kcal/mol): -1742.41051539