Molecule SMILES: OC1CCC1COC=N
Rotational constants A, B, C (GHz): 3.75502, 0.77336, 0.68475
Dipole moment mu (Debye): 2.6201
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1644.5034
Zero-point vibrational energy (Hartree): 0.170112
Internal energy at 0 K (Hartree): -440.262517
Internal energy at 298.15 K (Hartree): -440.252796
Enthalpy at 298.15 K (Hartree): -440.251851
Free energy at 298.15 K (Hartree): -440.298626
Heat capacity at 298.15 K (cal/mol K): 34.502
Atomization energy at 0 K (kcal/mol): -1861.1057252671
Atomization energy at 298.15 K (kcal/mol): -1872.780530212
Atomization enthalpy at 298.15 K (kcal/mol): -1884.041806726
Atomization free energy at 298.15 K (kcal/mol): -1727.2599380941