Molecule SMILES: CC(C)C1OC1(C)C#N
Rotational constants A, B, C (GHz): 2.86461, 0.95751, 0.94066
Dipole moment mu (Debye): 4.372
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1397.8539
Zero-point vibrational energy (Hartree): 0.167867
Internal energy at 0 K (Hartree): -403.155412
Internal energy at 298.15 K (Hartree): -403.145114
Enthalpy at 298.15 K (Hartree): -403.14417
Free energy at 298.15 K (Hartree): -403.190732
Heat capacity at 298.15 K (cal/mol K): 37.1
Atomization energy at 0 K (kcal/mol): -1930.5722265851
Atomization energy at 298.15 K (kcal/mol): -1941.885586346
Atomization enthalpy at 298.15 K (kcal/mol): -1953.147490369
Atomization free energy at 298.15 K (kcal/mol): -1796.4873584831