Molecule SMILES: ON=C1C(O)CC1C#N
Rotational constants A, B, C (GHz): 2.48984, 1.28094, 0.94942
Dipole moment mu (Debye): 4.0419
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1197.5096
Zero-point vibrational energy (Hartree): 0.111274
Internal energy at 0 K (Hartree): -453.893169
Internal energy at 298.15 K (Hartree): -453.884415
Enthalpy at 298.15 K (Hartree): -453.883471
Free energy at 298.15 K (Hartree): -453.927023
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1481.417599619
Atomization energy at 298.15 K (kcal/mol): -1489.255814538
Atomization enthalpy at 298.15 K (kcal/mol): -1497.552738536
Atomization free energy at 298.15 K (kcal/mol): -1379.276077162