Molecule SMILES: CN=C1OCC1CO
Rotational constants A, B, C (GHz): 2.74995, 1.81981, 1.16581
Dipole moment mu (Debye): 2.3169
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1027.6703
Zero-point vibrational energy (Hartree): 0.142051
Internal energy at 0 K (Hartree): -400.98842
Internal energy at 298.15 K (Hartree): -400.980016
Enthalpy at 298.15 K (Hartree): -400.979072
Free energy at 298.15 K (Hartree): -401.02183
Heat capacity at 298.15 K (cal/mol K): 29.477
Atomization energy at 0 K (kcal/mol): -1593.2980617561
Atomization energy at 298.15 K (kcal/mol): -1603.133010313
Atomization enthalpy at 298.15 K (kcal/mol): -1612.61655383
Atomization free energy at 298.15 K (kcal/mol): -1480.256707969