Molecule SMILES: CCCc1c(cno1)C
Rotational constants A, B, C (GHz): 2.93895, 1.01097, 0.79776
Dipole moment mu (Debye): 3.2917
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1487.6039
Zero-point vibrational energy (Hartree): 0.170358
Internal energy at 0 K (Hartree): -403.16439
Internal energy at 298.15 K (Hartree): -403.154849
Enthalpy at 298.15 K (Hartree): -403.153905
Free energy at 298.15 K (Hartree): -403.19994
Heat capacity at 298.15 K (cal/mol K): 33.923
Atomization energy at 0 K (kcal/mol): -1936.2060023871
Atomization energy at 298.15 K (kcal/mol): -1947.9943864611
Atomization enthalpy at 298.15 K (kcal/mol): -1959.256290484
Atomization free energy at 298.15 K (kcal/mol): -1802.2654613551