Molecule SMILES: CC1CC(OC=N)C1O
Rotational constants A, B, C (GHz): 2.66728, 1.13825, 1.06073
Dipole moment mu (Debye): 2.5703
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1259.6513
Zero-point vibrational energy (Hartree): 0.169898
Internal energy at 0 K (Hartree): -440.271187
Internal energy at 298.15 K (Hartree): -440.261656
Enthalpy at 298.15 K (Hartree): -440.260712
Free energy at 298.15 K (Hartree): -440.306117
Heat capacity at 298.15 K (cal/mol K): 34.936
Atomization energy at 0 K (kcal/mol): -1866.5462282971
Atomization energy at 298.15 K (kcal/mol): -1878.340259952
Atomization enthalpy at 298.15 K (kcal/mol): -1889.6021639751
Atomization free energy at 298.15 K (kcal/mol): -1731.960608013