Molecule SMILES: CCc1c(c(on1)N)C
Rotational constants A, B, C (GHz): 2.87239, 1.24637, 0.93789
Dipole moment mu (Debye): 3.5787
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1285.448
Zero-point vibrational energy (Hartree): 0.158557
Internal energy at 0 K (Hartree): -419.222268
Internal energy at 298.15 K (Hartree): -419.212521
Enthalpy at 298.15 K (Hartree): -419.211577
Free energy at 298.15 K (Hartree): -419.257214
Heat capacity at 298.15 K (cal/mol K): 35.057
Atomization energy at 0 K (kcal/mol): -1823.920796945
Atomization energy at 298.15 K (kcal/mol): -1834.690733912
Atomization enthalpy at 298.15 K (kcal/mol): -1845.35964193
Atomization free energy at 298.15 K (kcal/mol): -1695.978614444