Molecule SMILES: CN=C1C2(CC2)OCO1
Rotational constants A, B, C (GHz): 2.50575, 1.58209, 1.07425
Dipole moment mu (Debye): 1.2769
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1145.4537
Zero-point vibrational energy (Hartree): 0.147201
Internal energy at 0 K (Hartree): -439.07944
Internal energy at 298.15 K (Hartree): -439.070823
Enthalpy at 298.15 K (Hartree): -439.069879
Free energy at 298.15 K (Hartree): -439.113207
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1746.565879988
Atomization energy at 298.15 K (kcal/mol): -1757.156349381
Atomization enthalpy at 298.15 K (kcal/mol): -1767.232261394
Atomization free energy at 298.15 K (kcal/mol): -1624.621428509