Molecule SMILES: CC1OC1C1COC=N1
Rotational constants A, B, C (GHz): 3.44271, 1.22612, 1.05911
Dipole moment mu (Debye): 1.8285
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1167.8441
Zero-point vibrational energy (Hartree): 0.148149
Internal energy at 0 K (Hartree): -439.075128
Internal energy at 298.15 K (Hartree): -439.066783
Enthalpy at 298.15 K (Hartree): -439.065839
Free energy at 298.15 K (Hartree): -439.109103
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1743.8600611801
Atomization energy at 298.15 K (kcal/mol): -1754.621213021
Atomization enthalpy at 298.15 K (kcal/mol): -1764.697125034
Atomization free energy at 298.15 K (kcal/mol): -1622.0461315731