Molecule SMILES: CC1OC1CCOC=N
Rotational constants A, B, C (GHz): 5.1288, 0.5722, 0.55351
Dipole moment mu (Debye): 2.5923
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 2012.2485
Zero-point vibrational energy (Hartree): 0.168701
Internal energy at 0 K (Hartree): -440.262662
Internal energy at 298.15 K (Hartree): -440.252371
Enthalpy at 298.15 K (Hartree): -440.251426
Free energy at 298.15 K (Hartree): -440.300218
Heat capacity at 298.15 K (cal/mol K): 35.147
Atomization energy at 0 K (kcal/mol): -1861.1967140721
Atomization energy at 298.15 K (kcal/mol): -1872.5138388871
Atomization enthalpy at 298.15 K (kcal/mol): -1883.775115401
Atomization free energy at 298.15 K (kcal/mol): -1728.2589324221