Molecule SMILES: CC1(CO1)C1=CN=CO1
Rotational constants A, B, C (GHz): 3.73554, 1.30346, 1.0407
Dipole moment mu (Debye): 2.0463
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1120.2206
Zero-point vibrational energy (Hartree): 0.124534
Internal energy at 0 K (Hartree): -437.896348
Internal energy at 298.15 K (Hartree): -437.888584
Enthalpy at 298.15 K (Hartree): -437.88764
Free energy at 298.15 K (Hartree): -437.929092
Heat capacity at 298.15 K (cal/mol K): 28.777
Atomization energy at 0 K (kcal/mol): -1632.0166220741
Atomization energy at 298.15 K (kcal/mol): -1641.365251156
Atomization enthalpy at 298.15 K (kcal/mol): -1650.255171159
Atomization free energy at 298.15 K (kcal/mol): -1522.8011906601