Molecule SMILES: CCCc1ccc([nH]1)N
Rotational constants A, B, C (GHz): 4.19533, 0.78921, 0.69908
Dipole moment mu (Debye): 1.3664
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1679.2823
Zero-point vibrational energy (Hartree): 0.183546
Internal energy at 0 K (Hartree): -383.313847
Internal energy at 298.15 K (Hartree): -383.303976
Enthalpy at 298.15 K (Hartree): -383.303032
Free energy at 298.15 K (Hartree): -383.349412
Heat capacity at 298.15 K (cal/mol K): 36.175
Atomization energy at 0 K (kcal/mol): -2017.7206765051
Atomization energy at 298.15 K (kcal/mol): -2030.1905353531
Atomization enthalpy at 298.15 K (kcal/mol): -2042.045435381
Atomization free energy at 298.15 K (kcal/mol): -1877.051983975