Molecule SMILES: CC1OCC1COC=N
Rotational constants A, B, C (GHz): 3.96578, 0.76374, 0.68681
Dipole moment mu (Debye): 3.0286
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1651.7635
Zero-point vibrational energy (Hartree): 0.169554
Internal energy at 0 K (Hartree): -440.260034
Internal energy at 298.15 K (Hartree): -440.250129
Enthalpy at 298.15 K (Hartree): -440.249185
Free energy at 298.15 K (Hartree): -440.296954
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -1859.5476204201
Atomization energy at 298.15 K (kcal/mol): -1871.106963709
Atomization enthalpy at 298.15 K (kcal/mol): -1882.368867732
Atomization free energy at 298.15 K (kcal/mol): -1726.2107430461