Molecule SMILES: CC1CC1(O)COC=N
Rotational constants A, B, C (GHz): 3.5576, 1.02826, 0.91941
Dipole moment mu (Debye): 2.4715
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1337.0748
Zero-point vibrational energy (Hartree): 0.169806
Internal energy at 0 K (Hartree): -440.277016
Internal energy at 298.15 K (Hartree): -440.267581
Enthalpy at 298.15 K (Hartree): -440.266637
Free energy at 298.15 K (Hartree): -440.311318
Heat capacity at 298.15 K (cal/mol K): 35.336
Atomization energy at 0 K (kcal/mol): -1870.2039782581
Atomization energy at 298.15 K (kcal/mol): -1882.058250777
Atomization enthalpy at 298.15 K (kcal/mol): -1893.3201548001
Atomization free energy at 298.15 K (kcal/mol): -1735.2242823221