Molecule SMILES: CC1C2C=CC3CC2N13
Rotational constants A, B, C (GHz): 2.81772, 1.88412, 1.68651
Dipole moment mu (Debye): 1.2587
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 926.2765
Zero-point vibrational energy (Hartree): 0.173773
Internal energy at 0 K (Hartree): -365.965032
Internal energy at 298.15 K (Hartree): -365.958104
Enthalpy at 298.15 K (Hartree): -365.95716
Free energy at 298.15 K (Hartree): -365.995761
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1947.7829159281
Atomization energy at 298.15 K (kcal/mol): -1961.2116085281
Atomization enthalpy at 298.15 K (kcal/mol): -1972.473512551
Atomization free energy at 298.15 K (kcal/mol): -1811.0731776791