Molecule SMILES: ON=C1COC1C#N
Rotational constants A, B, C (GHz): 3.62759, 1.50983, 1.1525
Dipole moment mu (Debye): 4.1798
Isotropic polarizability alpha (Bohr^3): 59.01
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 964.5825
Zero-point vibrational energy (Hartree): 0.082664
Internal energy at 0 K (Hartree): -414.588373
Internal energy at 298.15 K (Hartree): -414.580987
Enthalpy at 298.15 K (Hartree): -414.580042
Free energy at 298.15 K (Hartree): -414.620556
Heat capacity at 298.15 K (cal/mol K): 25.753
Atomization energy at 0 K (kcal/mol): -1194.346037317
Atomization energy at 298.15 K (kcal/mol): -1200.376398807
Atomization enthalpy at 298.15 K (kcal/mol): -1206.89433479
Atomization free energy at 298.15 K (kcal/mol): -1113.654027498