Molecule SMILES: CCCCc1ccno1
Rotational constants A, B, C (GHz): 5.31287, 0.67437, 0.64117
Dipole moment mu (Debye): 3.1055
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1796.7485
Zero-point vibrational energy (Hartree): 0.171151
Internal energy at 0 K (Hartree): -403.159239
Internal energy at 298.15 K (Hartree): -403.150097
Enthalpy at 298.15 K (Hartree): -403.149153
Free energy at 298.15 K (Hartree): -403.194549
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1932.9737035281
Atomization energy at 298.15 K (kcal/mol): -1945.0124636931
Atomization enthalpy at 298.15 K (kcal/mol): -1956.274367716
Atomization free energy at 298.15 K (kcal/mol): -1798.8825603361