Molecule SMILES: CC1OCC11COC=N1
Rotational constants A, B, C (GHz): 3.06691, 1.3555, 1.1924
Dipole moment mu (Debye): 1.9365
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1088.4023
Zero-point vibrational energy (Hartree): 0.148327
Internal energy at 0 K (Hartree): -439.081064
Internal energy at 298.15 K (Hartree): -439.073017
Enthalpy at 298.15 K (Hartree): -439.072072
Free energy at 298.15 K (Hartree): -439.114315
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1747.5849546041
Atomization energy at 298.15 K (kcal/mol): -1758.5331041271
Atomization enthalpy at 298.15 K (kcal/mol): -1768.608388631
Atomization free energy at 298.15 K (kcal/mol): -1625.316708481