Molecule SMILES: CC(C)C1(OC1C)C#N
Rotational constants A, B, C (GHz): 1.87581, 1.46172, 1.13492
Dipole moment mu (Debye): 4.1842
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2915
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1227.0558
Zero-point vibrational energy (Hartree): 0.167929
Internal energy at 0 K (Hartree): -403.155588
Internal energy at 298.15 K (Hartree): -403.145294
Enthalpy at 298.15 K (Hartree): -403.14435
Free energy at 298.15 K (Hartree): -403.190758
Heat capacity at 298.15 K (cal/mol K): 37.119
Atomization energy at 0 K (kcal/mol): -1930.6826681691
Atomization energy at 298.15 K (kcal/mol): -1941.998537966
Atomization enthalpy at 298.15 K (kcal/mol): -1953.260441989
Atomization free energy at 298.15 K (kcal/mol): -1796.503673717