Molecule SMILES: O=C1C=CCOC1C#N
Rotational constants A, B, C (GHz): 2.85764, 1.52451, 1.02714
Dipole moment mu (Debye): 6.7483
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1079.072
Zero-point vibrational energy (Hartree): 0.10097
Internal energy at 0 K (Hartree): -436.70589
Internal energy at 298.15 K (Hartree): -436.69825
Enthalpy at 298.15 K (Hartree): -436.697306
Free energy at 298.15 K (Hartree): -436.738481
Heat capacity at 298.15 K (cal/mol K): 27.833
Atomization energy at 0 K (kcal/mol): -1512.8451328661
Atomization energy at 298.15 K (kcal/mol): -1520.494467576
Atomization enthalpy at 298.15 K (kcal/mol): -1528.198395569
Atomization free energy at 298.15 K (kcal/mol): -1416.904654347