Molecule SMILES: OC1(CC#N)CCC=C1
Rotational constants A, B, C (GHz): 3.59278, 1.09615, 1.02712
Dipole moment mu (Debye): 3.6526
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1210.0965
Zero-point vibrational energy (Hartree): 0.147576
Internal energy at 0 K (Hartree): -401.978095
Internal energy at 298.15 K (Hartree): -401.969405
Enthalpy at 298.15 K (Hartree): -401.968461
Free energy at 298.15 K (Hartree): -402.011734
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1819.646833146
Atomization energy at 298.15 K (kcal/mol): -1830.1921218911
Atomization enthalpy at 298.15 K (kcal/mol): -1840.268033904
Atomization free energy at 298.15 K (kcal/mol): -1697.878084187