Molecule SMILES: CN=C1OCC11CCO1
Rotational constants A, B, C (GHz): 3.05194, 1.24393, 1.03149
Dipole moment mu (Debye): 2.4052
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1215.9045
Zero-point vibrational energy (Hartree): 0.146985
Internal energy at 0 K (Hartree): -439.054953
Internal energy at 298.15 K (Hartree): -439.046132
Enthalpy at 298.15 K (Hartree): -439.045188
Free energy at 298.15 K (Hartree): -439.08939
Heat capacity at 298.15 K (cal/mol K): 31.102
Atomization energy at 0 K (kcal/mol): -1731.2000671051
Atomization energy at 298.15 K (kcal/mol): -1741.662524662
Atomization enthalpy at 298.15 K (kcal/mol): -1751.738436675
Atomization free energy at 298.15 K (kcal/mol): -1609.676046656