Molecule SMILES: CCOC1C(C)C1C#N
Rotational constants A, B, C (GHz): 2.1213, 1.22995, 0.99199
Dipole moment mu (Debye): 4.0144
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1325.6866
Zero-point vibrational energy (Hartree): 0.16909
Internal energy at 0 K (Hartree): -403.150016
Internal energy at 298.15 K (Hartree): -403.139925
Enthalpy at 298.15 K (Hartree): -403.138981
Free energy at 298.15 K (Hartree): -403.185673
Heat capacity at 298.15 K (cal/mol K): 35.772
Atomization energy at 0 K (kcal/mol): -1927.1861880211
Atomization energy at 298.15 K (kcal/mol): -1938.629442145
Atomization enthalpy at 298.15 K (kcal/mol): -1949.891346168
Atomization free energy at 298.15 K (kcal/mol): -1793.312790452