Molecule SMILES: CCCc1c(cc[nH]1)N
Rotational constants A, B, C (GHz): 2.99204, 0.99497, 0.79135
Dipole moment mu (Debye): 1.4645
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1504.4362
Zero-point vibrational energy (Hartree): 0.183293
Internal energy at 0 K (Hartree): -383.310097
Internal energy at 298.15 K (Hartree): -383.300028
Enthalpy at 298.15 K (Hartree): -383.299083
Free energy at 298.15 K (Hartree): -383.346313
Heat capacity at 298.15 K (cal/mol K): 36.518
Atomization energy at 0 K (kcal/mol): -2015.367517755
Atomization energy at 298.15 K (kcal/mol): -2027.7131298211
Atomization enthalpy at 298.15 K (kcal/mol): -2039.56740234
Atomization free energy at 298.15 K (kcal/mol): -1875.1073335841