Molecule SMILES: CC1(CC1C=O)OC=N
Rotational constants A, B, C (GHz): 2.61724, 0.99882, 0.8822
Dipole moment mu (Debye): 2.1348
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1371.8463
Zero-point vibrational energy (Hartree): 0.144588
Internal energy at 0 K (Hartree): -439.078629
Internal energy at 298.15 K (Hartree): -439.069097
Enthalpy at 298.15 K (Hartree): -439.068153
Free energy at 298.15 K (Hartree): -439.11354
Heat capacity at 298.15 K (cal/mol K): 34.105
Atomization energy at 0 K (kcal/mol): -1746.0569701891
Atomization energy at 298.15 K (kcal/mol): -1756.0732688471
Atomization enthalpy at 298.15 K (kcal/mol): -1766.1491808601
Atomization free energy at 298.15 K (kcal/mol): -1624.8303890061