Molecule SMILES: CC1C(O)COC1C#N
Rotational constants A, B, C (GHz): 2.02871, 1.6652, 1.36101
Dipole moment mu (Debye): 4.9942
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1050.9625
Zero-point vibrational energy (Hartree): 0.147271
Internal energy at 0 K (Hartree): -439.097291
Internal energy at 298.15 K (Hartree): -439.088226
Enthalpy at 298.15 K (Hartree): -439.087282
Free energy at 298.15 K (Hartree): -439.13124
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1757.7675431471
Atomization energy at 298.15 K (kcal/mol): -1768.076888508
Atomization enthalpy at 298.15 K (kcal/mol): -1778.152800521
Atomization free energy at 298.15 K (kcal/mol): -1635.937298306