Molecule SMILES: COC(C)(C)C(N)C#N
Rotational constants A, B, C (GHz): 2.11279, 1.28068, 1.15782
Dipole moment mu (Debye): 3.5438
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1234.5245
Zero-point vibrational energy (Hartree): 0.180004
Internal energy at 0 K (Hartree): -420.41003
Internal energy at 298.15 K (Hartree): -420.399036
Enthalpy at 298.15 K (Hartree): -420.398092
Free energy at 298.15 K (Hartree): -420.446051
Heat capacity at 298.15 K (cal/mol K): 39.669
Atomization energy at 0 K (kcal/mol): -1941.4005218891
Atomization energy at 298.15 K (kcal/mol): -1953.1650606211
Atomization enthalpy at 298.15 K (kcal/mol): -1965.019960649
Atomization free energy at 298.15 K (kcal/mol): -1800.7619497911