Molecule SMILES: CCCc1cnco1
Rotational constants A, B, C (GHz): 6.74985, 1.06199, 0.97555
Dipole moment mu (Debye): 2.1643
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1211.0731
Zero-point vibrational energy (Hartree): 0.143326
Internal energy at 0 K (Hartree): -363.905122
Internal energy at 298.15 K (Hartree): -363.897382
Enthalpy at 298.15 K (Hartree): -363.896438
Free energy at 298.15 K (Hartree): -363.938002
Heat capacity at 298.15 K (cal/mol K): 27.697
Atomization energy at 0 K (kcal/mol): -1677.7036698371
Atomization energy at 298.15 K (kcal/mol): -1687.9559118791
Atomization enthalpy at 298.15 K (kcal/mol): -1697.439455396
Atomization free energy at 298.15 K (kcal/mol): -1564.585759952