Molecule SMILES: C1C2OC3C=CCN1C23
Rotational constants A, B, C (GHz): 2.76183, 2.15163, 1.51031
Dipole moment mu (Debye): 1.2187
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 897.5933
Zero-point vibrational energy (Hartree): 0.150863
Internal energy at 0 K (Hartree): -401.906004
Internal energy at 298.15 K (Hartree): -401.89954
Enthalpy at 298.15 K (Hartree): -401.898596
Free energy at 298.15 K (Hartree): -401.936676
Heat capacity at 298.15 K (cal/mol K): 26.812
Atomization energy at 0 K (kcal/mol): -1774.4090818271
Atomization energy at 298.15 K (kcal/mol): -1786.351205606
Atomization enthalpy at 298.15 K (kcal/mol): -1796.427117619
Atomization free energy at 298.15 K (kcal/mol): -1650.778513665