Molecule SMILES: CCC1C2COC12C#N
Rotational constants A, B, C (GHz): 2.15948, 1.45375, 1.05394
Dipole moment mu (Debye): 4.6763
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1198.5987
Zero-point vibrational energy (Hartree): 0.147223
Internal energy at 0 K (Hartree): -401.919766
Internal energy at 298.15 K (Hartree): -401.911111
Enthalpy at 298.15 K (Hartree): -401.910167
Free energy at 298.15 K (Hartree): -401.953509
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -1783.044860685
Atomization energy at 298.15 K (kcal/mol): -1793.6121122451
Atomization enthalpy at 298.15 K (kcal/mol): -1803.688024258
Atomization free energy at 298.15 K (kcal/mol): -1661.3413726621