Molecule SMILES: OC1CN2C3C=CC2C13
Rotational constants A, B, C (GHz): 3.93461, 1.49145, 1.3846
Dipole moment mu (Debye): 1.4482
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 967.7246
Zero-point vibrational energy (Hartree): 0.150038
Internal energy at 0 K (Hartree): -401.893311
Internal energy at 298.15 K (Hartree): -401.886564
Enthalpy at 298.15 K (Hartree): -401.88562
Free energy at 298.15 K (Hartree): -401.924071
Heat capacity at 298.15 K (cal/mol K): 28.33
Atomization energy at 0 K (kcal/mol): -1766.44411009
Atomization energy at 298.15 K (kcal/mol): -1778.208648822
Atomization enthalpy at 298.15 K (kcal/mol): -1788.284560835
Atomization free energy at 298.15 K (kcal/mol): -1642.8687627201