Molecule SMILES: C1COC(=O)C(=C1)C#N
Rotational constants A, B, C (GHz): 2.9387, 1.45856, 1.00916
Dipole moment mu (Debye): 7.1735
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2887
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1100.1436
Zero-point vibrational energy (Hartree): 0.102234
Internal energy at 0 K (Hartree): -436.742055
Internal energy at 298.15 K (Hartree): -436.734534
Enthalpy at 298.15 K (Hartree): -436.73359
Free energy at 298.15 K (Hartree): -436.774391
Heat capacity at 298.15 K (cal/mol K): 27.491
Atomization energy at 0 K (kcal/mol): -1535.5389958511
Atomization energy at 298.15 K (kcal/mol): -1543.263004132
Atomization enthalpy at 298.15 K (kcal/mol): -1550.966932125
Atomization free energy at 298.15 K (kcal/mol): -1439.438502537