Molecule SMILES: C1N2C3CC4CC2C13C4
Rotational constants A, B, C (GHz): 3.08572, 1.9131, 1.87526
Dipole moment mu (Debye): 1.9005
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 871.4877
Zero-point vibrational energy (Hartree): 0.175911
Internal energy at 0 K (Hartree): -365.922771
Internal energy at 298.15 K (Hartree): -365.916841
Enthalpy at 298.15 K (Hartree): -365.915897
Free energy at 298.15 K (Hartree): -365.952493
Heat capacity at 298.15 K (cal/mol K): 26.965
Atomization energy at 0 K (kcal/mol): -1921.263758079
Atomization energy at 298.15 K (kcal/mol): -1935.318704661
Atomization enthalpy at 298.15 K (kcal/mol): -1946.580608684
Atomization free energy at 298.15 K (kcal/mol): -1783.922118267