Molecule SMILES: CCc1c(c(no1)C)N
Rotational constants A, B, C (GHz): 3.04833, 1.19332, 0.90929
Dipole moment mu (Debye): 3.7378
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1324.7826
Zero-point vibrational energy (Hartree): 0.15861
Internal energy at 0 K (Hartree): -419.216138
Internal energy at 298.15 K (Hartree): -419.206408
Enthalpy at 298.15 K (Hartree): -419.205463
Free energy at 298.15 K (Hartree): -419.251148
Heat capacity at 298.15 K (cal/mol K): 34.905
Atomization energy at 0 K (kcal/mol): -1820.0741667751
Atomization energy at 298.15 K (kcal/mol): -1830.8547713951
Atomization enthalpy at 298.15 K (kcal/mol): -1841.5230519041
Atomization free energy at 298.15 K (kcal/mol): -1692.1721448501