Molecule SMILES: C1C2N1CC1=C2OC=C1
Rotational constants A, B, C (GHz): 4.03701, 1.57464, 1.23716
Dipole moment mu (Debye): 1.2303
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 975.5651
Zero-point vibrational energy (Hartree): 0.127687
Internal energy at 0 K (Hartree): -400.739348
Internal energy at 298.15 K (Hartree): -400.733053
Enthalpy at 298.15 K (Hartree): -400.732109
Free energy at 298.15 K (Hartree): -400.769886
Heat capacity at 298.15 K (cal/mol K): 25.759
Atomization energy at 0 K (kcal/mol): -1670.173561837
Atomization energy at 298.15 K (kcal/mol): -1680.444629149
Atomization enthalpy at 298.15 K (kcal/mol): -1689.334549152
Atomization free energy at 298.15 K (kcal/mol): -1559.829869241