Molecule SMILES: CCc1c(c(on1)C)N
Rotational constants A, B, C (GHz): 2.94309, 1.22589, 0.93728
Dipole moment mu (Debye): 3.7506
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1298.5143
Zero-point vibrational energy (Hartree): 0.158497
Internal energy at 0 K (Hartree): -419.21558
Internal energy at 298.15 K (Hartree): -419.205781
Enthalpy at 298.15 K (Hartree): -419.204837
Free energy at 298.15 K (Hartree): -419.250573
Heat capacity at 298.15 K (cal/mol K): 34.955
Atomization energy at 0 K (kcal/mol): -1819.724016753
Atomization energy at 298.15 K (kcal/mol): -1830.461323252
Atomization enthalpy at 298.15 K (kcal/mol): -1841.13023127
Atomization free energy at 298.15 K (kcal/mol): -1691.811327175