Molecule SMILES: CC(C#N)C1(C)OC1C
Rotational constants A, B, C (GHz): 2.10063, 1.29339, 1.11324
Dipole moment mu (Debye): 2.3146
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1240.3563
Zero-point vibrational energy (Hartree): 0.168036
Internal energy at 0 K (Hartree): -403.159564
Internal energy at 298.15 K (Hartree): -403.149249
Enthalpy at 298.15 K (Hartree): -403.148305
Free energy at 298.15 K (Hartree): -403.195027
Heat capacity at 298.15 K (cal/mol K): 37.126
Atomization energy at 0 K (kcal/mol): -1933.177643953
Atomization energy at 298.15 K (kcal/mol): -1944.4803360611
Atomization enthalpy at 298.15 K (kcal/mol): -1955.742240084
Atomization free energy at 298.15 K (kcal/mol): -1799.182509638