Molecule SMILES: CC1COC(C)C1C#N
Rotational constants A, B, C (GHz): 2.18642, 1.5814, 1.13558
Dipole moment mu (Debye): 2.8417
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1143.3339
Zero-point vibrational energy (Hartree): 0.171388
Internal energy at 0 K (Hartree): -403.176586
Internal energy at 298.15 K (Hartree): -403.167413
Enthalpy at 298.15 K (Hartree): -403.166469
Free energy at 298.15 K (Hartree): -403.210827
Heat capacity at 298.15 K (cal/mol K): 34.002
Atomization energy at 0 K (kcal/mol): -1943.8591021511
Atomization energy at 298.15 K (kcal/mol): -1955.878409537
Atomization enthalpy at 298.15 K (kcal/mol): -1967.14031356
Atomization free energy at 298.15 K (kcal/mol): -1809.097151838