Molecule SMILES: CN=C1OCCCC1O
Rotational constants A, B, C (GHz): 2.25954, 1.52217, 1.00332
Dipole moment mu (Debye): 3.0403
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1226.9107
Zero-point vibrational energy (Hartree): 0.171645
Internal energy at 0 K (Hartree): -440.302568
Internal energy at 298.15 K (Hartree): -440.293356
Enthalpy at 298.15 K (Hartree): -440.292412
Free energy at 298.15 K (Hartree): -440.337643
Heat capacity at 298.15 K (cal/mol K): 33.537
Atomization energy at 0 K (kcal/mol): -1886.2380882261
Atomization energy at 298.15 K (kcal/mol): -1898.232295252
Atomization enthalpy at 298.15 K (kcal/mol): -1909.494199275
Atomization free energy at 298.15 K (kcal/mol): -1751.743456747