Molecule SMILES: CCCc1cc(no1)N
Rotational constants A, B, C (GHz): 5.7087, 0.75124, 0.70315
Dipole moment mu (Debye): 3.0048
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1649.0966
Zero-point vibrational energy (Hartree): 0.159716
Internal energy at 0 K (Hartree): -419.218119
Internal energy at 298.15 K (Hartree): -419.208926
Enthalpy at 298.15 K (Hartree): -419.207982
Free energy at 298.15 K (Hartree): -419.252854
Heat capacity at 298.15 K (cal/mol K): 33.7
Atomization energy at 0 K (kcal/mol): -1821.3172621041
Atomization energy at 298.15 K (kcal/mol): -1832.4348390571
Atomization enthalpy at 298.15 K (kcal/mol): -1843.1037470751
Atomization free energy at 298.15 K (kcal/mol): -1693.2426752041