Molecule SMILES: CC1(O)COC1(C)C#N
Rotational constants A, B, C (GHz): 2.18258, 1.52863, 1.35885
Dipole moment mu (Debye): 4.8644
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1067.2176
Zero-point vibrational energy (Hartree): 0.144438
Internal energy at 0 K (Hartree): -439.082066
Internal energy at 298.15 K (Hartree): -439.072375
Enthalpy at 298.15 K (Hartree): -439.071431
Free energy at 298.15 K (Hartree): -439.11687
Heat capacity at 298.15 K (cal/mol K): 35.475
Atomization energy at 0 K (kcal/mol): -1748.2137186221
Atomization energy at 298.15 K (kcal/mol): -1758.1302433491
Atomization enthalpy at 298.15 K (kcal/mol): -1768.206155362
Atomization free energy at 298.15 K (kcal/mol): -1626.919993976