Molecule SMILES: COC1C(C)C1C(N)=O
Rotational constants A, B, C (GHz): 1.97725, 1.41796, 1.08941
Dipole moment mu (Debye): 3.7305
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1226.4312
Zero-point vibrational energy (Hartree): 0.169794
Internal energy at 0 K (Hartree): -440.295761
Internal energy at 298.15 K (Hartree): -440.285735
Enthalpy at 298.15 K (Hartree): -440.284791
Free energy at 298.15 K (Hartree): -440.330865
Heat capacity at 298.15 K (cal/mol K): 36.405
Atomization energy at 0 K (kcal/mol): -1881.9666344631
Atomization energy at 298.15 K (kcal/mol): -1893.450049163
Atomization enthalpy at 298.15 K (kcal/mol): -1904.711953186
Atomization free energy at 298.15 K (kcal/mol): -1747.4902007451