Molecule SMILES: CCC1(CC1OC)C#N
Rotational constants A, B, C (GHz): 2.10183, 1.20469, 0.99463
Dipole moment mu (Debye): 3.5696
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1324.6879
Zero-point vibrational energy (Hartree): 0.169028
Internal energy at 0 K (Hartree): -403.145425
Internal energy at 298.15 K (Hartree): -403.135313
Enthalpy at 298.15 K (Hartree): -403.134369
Free energy at 298.15 K (Hartree): -403.180723
Heat capacity at 298.15 K (cal/mol K): 36.108
Atomization energy at 0 K (kcal/mol): -1924.3052942021
Atomization energy at 298.15 K (kcal/mol): -1935.7353706371
Atomization enthalpy at 298.15 K (kcal/mol): -1946.99727466
Atomization free energy at 298.15 K (kcal/mol): -1790.2066209021