Molecule SMILES: CCc1c(c(co1)N)C
Rotational constants A, B, C (GHz): 2.93081, 1.19486, 0.90749
Dipole moment mu (Debye): 1.5329
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1336.7912
Zero-point vibrational energy (Hartree): 0.170523
Internal energy at 0 K (Hartree): -403.187449
Internal energy at 298.15 K (Hartree): -403.177606
Enthalpy at 298.15 K (Hartree): -403.176662
Free energy at 298.15 K (Hartree): -403.222428
Heat capacity at 298.15 K (cal/mol K): 36.006
Atomization energy at 0 K (kcal/mol): -1950.6757324181
Atomization energy at 298.15 K (kcal/mol): -1962.2746087741
Atomization enthalpy at 298.15 K (kcal/mol): -1973.536512797
Atomization free energy at 298.15 K (kcal/mol): -1816.3768837471