Molecule SMILES: CC12OCC1(O)C2C#N
Rotational constants A, B, C (GHz): 2.56283, 1.50107, 1.21527
Dipole moment mu (Debye): 2.1222
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1050.8805
Zero-point vibrational energy (Hartree): 0.122096
Internal energy at 0 K (Hartree): -437.854955
Internal energy at 298.15 K (Hartree): -437.846178
Enthalpy at 298.15 K (Hartree): -437.845234
Free energy at 298.15 K (Hartree): -437.888192
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -1606.0421420371
Atomization energy at 298.15 K (kcal/mol): -1614.755104502
Atomization enthalpy at 298.15 K (kcal/mol): -1623.645024505
Atomization free energy at 298.15 K (kcal/mol): -1497.1360725601