Molecule SMILES: CC(C#N)C1(C)COC1
Rotational constants A, B, C (GHz): 2.41384, 1.2555, 1.12212
Dipole moment mu (Debye): 3.4027
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1202.3323
Zero-point vibrational energy (Hartree): 0.169759
Internal energy at 0 K (Hartree): -403.147421
Internal energy at 298.15 K (Hartree): -403.137776
Enthalpy at 298.15 K (Hartree): -403.136832
Free energy at 298.15 K (Hartree): -403.182044
Heat capacity at 298.15 K (cal/mol K): 35.044
Atomization energy at 0 K (kcal/mol): -1925.557802166
Atomization energy at 298.15 K (kcal/mol): -1937.280925304
Atomization enthalpy at 298.15 K (kcal/mol): -1948.542829327
Atomization free energy at 298.15 K (kcal/mol): -1791.0355602911