Molecule SMILES: CC1OCC2C1OC2=N
Rotational constants A, B, C (GHz): 3.60363, 1.35511, 1.16879
Dipole moment mu (Debye): 3.0319
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1085.8294
Zero-point vibrational energy (Hartree): 0.148991
Internal energy at 0 K (Hartree): -439.094437
Internal energy at 298.15 K (Hartree): -439.086719
Enthalpy at 298.15 K (Hartree): -439.085774
Free energy at 298.15 K (Hartree): -439.126682
Heat capacity at 298.15 K (cal/mol K): 29.747
Atomization energy at 0 K (kcal/mol): -1755.9766324611
Atomization energy at 298.15 K (kcal/mol): -1767.131232445
Atomization enthalpy at 298.15 K (kcal/mol): -1777.206516949
Atomization free energy at 298.15 K (kcal/mol): -1633.077112284