Molecule SMILES: CC(CC#N)OCC#C
Rotational constants A, B, C (GHz): 2.15838, 0.98354, 0.71877
Dipole moment mu (Debye): 4.4428
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1552.7554
Zero-point vibrational energy (Hartree): 0.144045
Internal energy at 0 K (Hartree): -401.918535
Internal energy at 298.15 K (Hartree): -401.908209
Enthalpy at 298.15 K (Hartree): -401.907265
Free energy at 298.15 K (Hartree): -401.955237
Heat capacity at 298.15 K (cal/mol K): 35.931
Atomization energy at 0 K (kcal/mol): -1782.272397106
Atomization energy at 298.15 K (kcal/mol): -1791.791081127
Atomization enthalpy at 298.15 K (kcal/mol): -1801.86699314
Atomization free energy at 298.15 K (kcal/mol): -1662.4257082141