Molecule SMILES: CC1COC1(C)C#N
Rotational constants A, B, C (GHz): 2.96524, 1.66616, 1.5586
Dipole moment mu (Debye): 4.4331
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 930.5266
Zero-point vibrational energy (Hartree): 0.14092
Internal energy at 0 K (Hartree): -363.863597
Internal energy at 298.15 K (Hartree): -363.855122
Enthalpy at 298.15 K (Hartree): -363.854178
Free energy at 298.15 K (Hartree): -363.896918
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1651.6463586121
Atomization energy at 298.15 K (kcal/mol): -1661.437381539
Atomization enthalpy at 298.15 K (kcal/mol): -1670.920925056
Atomization free energy at 298.15 K (kcal/mol): -1538.805180196