Molecule SMILES: CN=C1OCC1C
Rotational constants A, B, C (GHz): 4.82584, 2.02997, 1.54709
Dipole moment mu (Debye): 2.0436
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 827.0637
Zero-point vibrational energy (Hartree): 0.136221
Internal energy at 0 K (Hartree): -325.776001
Internal energy at 298.15 K (Hartree): -325.768288
Enthalpy at 298.15 K (Hartree): -325.767344
Free energy at 298.15 K (Hartree): -325.808159
Heat capacity at 298.15 K (cal/mol K): 26.615
Atomization energy at 0 K (kcal/mol): -1500.527131196
Atomization energy at 298.15 K (kcal/mol): -1509.907135728
Atomization enthalpy at 298.15 K (kcal/mol): -1518.798310749
Atomization free energy at 298.15 K (kcal/mol): -1396.083278218