Molecule SMILES: C1OCC1C1CN=CO1
Rotational constants A, B, C (GHz): 4.45928, 1.04377, 0.90293
Dipole moment mu (Debye): 0.3447
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1261.6778
Zero-point vibrational energy (Hartree): 0.149402
Internal energy at 0 K (Hartree): -439.071135
Internal energy at 298.15 K (Hartree): -439.063161
Enthalpy at 298.15 K (Hartree): -439.062217
Free energy at 298.15 K (Hartree): -439.10533
Heat capacity at 298.15 K (cal/mol K): 28.406
Atomization energy at 0 K (kcal/mol): -1741.3544177431
Atomization energy at 298.15 K (kcal/mol): -1752.348375423
Atomization enthalpy at 298.15 K (kcal/mol): -1762.424287436
Atomization free energy at 298.15 K (kcal/mol): -1619.6785401161