Molecule SMILES: CCC1C=C2CC3C2N13
Rotational constants A, B, C (GHz): 3.59223, 1.32223, 1.21067
Dipole moment mu (Debye): 0.8592
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1119.5639
Zero-point vibrational energy (Hartree): 0.171021
Internal energy at 0 K (Hartree): -365.890108
Internal energy at 298.15 K (Hartree): -365.882273
Enthalpy at 298.15 K (Hartree): -365.881329
Free energy at 298.15 K (Hartree): -365.922404
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -1900.7674316121
Atomization energy at 298.15 K (kcal/mol): -1913.6269735491
Atomization enthalpy at 298.15 K (kcal/mol): -1924.888877572
Atomization free energy at 298.15 K (kcal/mol): -1765.040999966