Molecule SMILES: COCC1(CC1)OC=N
Rotational constants A, B, C (GHz): 1.77657, 1.42003, 0.89517
Dipole moment mu (Debye): 3.7581
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1365.9253
Zero-point vibrational energy (Hartree): 0.168701
Internal energy at 0 K (Hartree): -440.25274
Internal energy at 298.15 K (Hartree): -440.242793
Enthalpy at 298.15 K (Hartree): -440.241849
Free energy at 298.15 K (Hartree): -440.288346
Heat capacity at 298.15 K (cal/mol K): 35.404
Atomization energy at 0 K (kcal/mol): -1854.9705697741
Atomization energy at 298.15 K (kcal/mol): -1866.5035576851
Atomization enthalpy at 298.15 K (kcal/mol): -1877.765461708
Atomization free energy at 298.15 K (kcal/mol): -1720.809145574