Molecule SMILES: OCC1(COC1)OC=N
Rotational constants A, B, C (GHz): 2.25337, 1.30188, 0.97554
Dipole moment mu (Debye): 2.6667
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1236.9414
Zero-point vibrational energy (Hartree): 0.146109
Internal energy at 0 K (Hartree): -476.182111
Internal energy at 298.15 K (Hartree): -476.172868
Enthalpy at 298.15 K (Hartree): -476.171924
Free energy at 298.15 K (Hartree): -476.21682
Heat capacity at 298.15 K (cal/mol K): 32.936
Atomization energy at 0 K (kcal/mol): -1674.3170037641
Atomization energy at 298.15 K (kcal/mol): -1684.514025014
Atomization enthalpy at 298.15 K (kcal/mol): -1694.589937027
Atomization free energy at 298.15 K (kcal/mol): -1552.707642091