Molecule SMILES: CCC1C2C3C(C)C2N13
Rotational constants A, B, C (GHz): 4.16259, 1.03449, 0.95838
Dipole moment mu (Debye): 1.4672
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1356.2169
Zero-point vibrational energy (Hartree): 0.194041
Internal energy at 0 K (Hartree): -367.123188
Internal energy at 298.15 K (Hartree): -367.114554
Enthalpy at 298.15 K (Hartree): -367.11361
Free energy at 298.15 K (Hartree): -367.156391
Heat capacity at 298.15 K (cal/mol K): 33.62
Atomization energy at 0 K (kcal/mol): -2046.6846094181
Atomization energy at 298.15 K (kcal/mol): -2060.8198771521
Atomization enthalpy at 298.15 K (kcal/mol): -2073.267773185
Atomization free energy at 298.15 K (kcal/mol): -1898.1563666631