Molecule SMILES: OC1(CC1)C1COC1=N
Rotational constants A, B, C (GHz): 2.69763, 1.44306, 1.10821
Dipole moment mu (Debye): 2.0277
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1114.6315
Zero-point vibrational energy (Hartree): 0.146629
Internal energy at 0 K (Hartree): -439.060686
Internal energy at 298.15 K (Hartree): -439.051919
Enthalpy at 298.15 K (Hartree): -439.050974
Free energy at 298.15 K (Hartree): -439.094477
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1734.797576202
Atomization energy at 298.15 K (kcal/mol): -1745.293919245
Atomization enthalpy at 298.15 K (kcal/mol): -1755.369203749
Atomization free energy at 298.15 K (kcal/mol): -1612.8681849391