Molecule SMILES: CC1(CO)OCC1C#N
Rotational constants A, B, C (GHz): 3.07415, 1.14113, 1.01196
Dipole moment mu (Debye): 2.7249
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1209.3754
Zero-point vibrational energy (Hartree): 0.1464
Internal energy at 0 K (Hartree): -439.080558
Internal energy at 298.15 K (Hartree): -439.071268
Enthalpy at 298.15 K (Hartree): -439.070324
Free energy at 298.15 K (Hartree): -439.115102
Heat capacity at 298.15 K (cal/mol K): 33.618
Atomization energy at 0 K (kcal/mol): -1747.2674350501
Atomization energy at 298.15 K (kcal/mol): -1757.435590886
Atomization enthalpy at 298.15 K (kcal/mol): -1767.5115028991
Atomization free energy at 298.15 K (kcal/mol): -1625.810558064