Molecule SMILES: CC1(O)CC1(C)CC#N
Rotational constants A, B, C (GHz): 3.095, 1.05934, 0.92605
Dipole moment mu (Debye): 4.7372
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1321.8523
Zero-point vibrational energy (Hartree): 0.16815
Internal energy at 0 K (Hartree): -403.158481
Internal energy at 298.15 K (Hartree): -403.148319
Enthalpy at 298.15 K (Hartree): -403.147375
Free energy at 298.15 K (Hartree): -403.193264
Heat capacity at 298.15 K (cal/mol K): 37.697
Atomization energy at 0 K (kcal/mol): -1932.4980517061
Atomization energy at 298.15 K (kcal/mol): -1943.8967526911
Atomization enthalpy at 298.15 K (kcal/mol): -1955.158656714
Atomization free energy at 298.15 K (kcal/mol): -1798.076211271