Molecule SMILES: C1CN2C3C=CC2C3O1
Rotational constants A, B, C (GHz): 3.75821, 1.66549, 1.51027
Dipole moment mu (Debye): 0.3221
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 917.2795
Zero-point vibrational energy (Hartree): 0.150788
Internal energy at 0 K (Hartree): -401.88848
Internal energy at 298.15 K (Hartree): -401.88216
Enthalpy at 298.15 K (Hartree): -401.881216
Free energy at 298.15 K (Hartree): -401.918741
Heat capacity at 298.15 K (cal/mol K): 27.02
Atomization energy at 0 K (kcal/mol): -1763.4126141111
Atomization energy at 298.15 K (kcal/mol): -1775.4450991861
Atomization enthalpy at 298.15 K (kcal/mol): -1785.521011199
Atomization free energy at 298.15 K (kcal/mol): -1639.52413975