Molecule SMILES: C1C2C=C3CC=CC3N12
Rotational constants A, B, C (GHz): 3.51657, 1.68909, 1.34003
Dipole moment mu (Debye): 1.6716
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 968.3724
Zero-point vibrational energy (Hartree): 0.150708
Internal energy at 0 K (Hartree): -364.79043
Internal energy at 298.15 K (Hartree): -364.783881
Enthalpy at 298.15 K (Hartree): -364.782937
Free energy at 298.15 K (Hartree): -364.821064
Heat capacity at 298.15 K (cal/mol K): 27.447
Atomization energy at 0 K (kcal/mol): -1838.5612094241
Atomization energy at 298.15 K (kcal/mol): -1850.4506224471
Atomization enthalpy at 298.15 K (kcal/mol): -1860.52653446
Atomization free energy at 298.15 K (kcal/mol): -1715.1628195921