Molecule SMILES: CC1(CCC#N)CO1
Rotational constants A, B, C (GHz): 5.00765, 1.00464, 0.93437
Dipole moment mu (Debye): 4.299
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1237.4553
Zero-point vibrational energy (Hartree): 0.140727
Internal energy at 0 K (Hartree): -363.865093
Internal energy at 298.15 K (Hartree): -363.856452
Enthalpy at 298.15 K (Hartree): -363.855507
Free energy at 298.15 K (Hartree): -363.899001
Heat capacity at 298.15 K (cal/mol K): 30.591
Atomization energy at 0 K (kcal/mol): -1652.5851120761
Atomization energy at 298.15 K (kcal/mol): -1662.271968509
Atomization enthalpy at 298.15 K (kcal/mol): -1671.754884517
Atomization free energy at 298.15 K (kcal/mol): -1540.1122814431