Molecule SMILES: C1C2CN1C1=C2C=CO1
Rotational constants A, B, C (GHz): 4.15338, 1.63622, 1.41074
Dipole moment mu (Debye): 2.1869
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 915.3869
Zero-point vibrational energy (Hartree): 0.12781
Internal energy at 0 K (Hartree): -400.685029
Internal energy at 298.15 K (Hartree): -400.678919
Enthalpy at 298.15 K (Hartree): -400.677974
Free energy at 298.15 K (Hartree): -400.715814
Heat capacity at 298.15 K (cal/mol K): 25.1
Atomization energy at 0 K (kcal/mol): -1636.087900466
Atomization energy at 298.15 K (kcal/mol): -1646.4750569431
Atomization enthalpy at 298.15 K (kcal/mol): -1655.364349437
Atomization free energy at 298.15 K (kcal/mol): -1525.8992025931