Molecule SMILES: CCCc1cc(co1)N
Rotational constants A, B, C (GHz): 5.4778, 0.74338, 0.69104
Dipole moment mu (Debye): 1.527
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1687.9158
Zero-point vibrational energy (Hartree): 0.171272
Internal energy at 0 K (Hartree): -403.182476
Internal energy at 298.15 K (Hartree): -403.173008
Enthalpy at 298.15 K (Hartree): -403.172063
Free energy at 298.15 K (Hartree): -403.217353
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -1947.5551301611
Atomization energy at 298.15 K (kcal/mol): -1959.3893223921
Atomization enthalpy at 298.15 K (kcal/mol): -1970.650598906
Atomization free energy at 298.15 K (kcal/mol): -1813.1922755721