Molecule SMILES: CC(COCC#N)C#N
Rotational constants A, B, C (GHz): 5.25826, 0.62581, 0.57747
Dipole moment mu (Debye): 1.2244
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.3034
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1808.5642
Zero-point vibrational energy (Hartree): 0.134104
Internal energy at 0 K (Hartree): -418.021348
Internal energy at 298.15 K (Hartree): -418.011363
Enthalpy at 298.15 K (Hartree): -418.010419
Free energy at 298.15 K (Hartree): -418.057641
Heat capacity at 298.15 K (cal/mol K): 33.684
Atomization energy at 0 K (kcal/mol): -1698.1843085791
Atomization energy at 298.15 K (kcal/mol): -1707.027792916
Atomization enthalpy at 298.15 K (kcal/mol): -1716.510708924
Atomization free energy at 298.15 K (kcal/mol): -1584.458342473