Molecule SMILES: OCC1C2CC2OC1=N
Rotational constants A, B, C (GHz): 2.84269, 1.48921, 1.09332
Dipole moment mu (Debye): 3.8364
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1101.8805
Zero-point vibrational energy (Hartree): 0.149423
Internal energy at 0 K (Hartree): -439.086955
Internal energy at 298.15 K (Hartree): -439.079273
Enthalpy at 298.15 K (Hartree): -439.078329
Free energy at 298.15 K (Hartree): -439.119227
Heat capacity at 298.15 K (cal/mol K): 30.185
Atomization energy at 0 K (kcal/mol): -1751.2816101231
Atomization energy at 298.15 K (kcal/mol): -1762.4588004311
Atomization enthalpy at 298.15 K (kcal/mol): -1772.534712444
Atomization free energy at 298.15 K (kcal/mol): -1628.3990326891