Molecule SMILES: CCc1c(c(co1)C)N
Rotational constants A, B, C (GHz): 2.96757, 1.186, 0.91185
Dipole moment mu (Debye): 1.5709
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1343.7396
Zero-point vibrational energy (Hartree): 0.170517
Internal energy at 0 K (Hartree): -403.187309
Internal energy at 298.15 K (Hartree): -403.177467
Enthalpy at 298.15 K (Hartree): -403.176523
Free energy at 298.15 K (Hartree): -403.222276
Heat capacity at 298.15 K (cal/mol K): 35.9
Atomization energy at 0 K (kcal/mol): -1950.5878811581
Atomization energy at 298.15 K (kcal/mol): -1962.187385023
Atomization enthalpy at 298.15 K (kcal/mol): -1973.449289046
Atomization free energy at 298.15 K (kcal/mol): -1816.2815023791