Molecule SMILES: CCCCc1cnoc1
Rotational constants A, B, C (GHz): 5.31726, 0.63924, 0.61448
Dipole moment mu (Debye): 3.3964
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1854.6119
Zero-point vibrational energy (Hartree): 0.171115
Internal energy at 0 K (Hartree): -403.153513
Internal energy at 298.15 K (Hartree): -403.144337
Enthalpy at 298.15 K (Hartree): -403.143392
Free energy at 298.15 K (Hartree): -403.18904
Heat capacity at 298.15 K (cal/mol K): 32.795
Atomization energy at 0 K (kcal/mol): -1929.380586994
Atomization energy at 298.15 K (kcal/mol): -1941.3980118531
Atomization enthalpy at 298.15 K (kcal/mol): -1952.659288367
Atomization free energy at 298.15 K (kcal/mol): -1795.4256132551