Molecule SMILES: CCCc1cc(oc1)N
Rotational constants A, B, C (GHz): 4.82701, 0.75287, 0.68344
Dipole moment mu (Debye): 1.4968
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1690.5733
Zero-point vibrational energy (Hartree): 0.171068
Internal energy at 0 K (Hartree): -403.184874
Internal energy at 298.15 K (Hartree): -403.175338
Enthalpy at 298.15 K (Hartree): -403.174394
Free energy at 298.15 K (Hartree): -403.219821
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -1949.059896743
Atomization energy at 298.15 K (kcal/mol): -1960.8514183621
Atomization enthalpy at 298.15 K (kcal/mol): -1972.113322385
Atomization free energy at 298.15 K (kcal/mol): -1814.7409677841