Molecule SMILES: COC1CC1(O)C(N)=O
Rotational constants A, B, C (GHz): 2.69348, 1.13791, 1.06769
Dipole moment mu (Debye): 3.0357
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1225.6207
Zero-point vibrational energy (Hartree): 0.145195
Internal energy at 0 K (Hartree): -476.229008
Internal energy at 298.15 K (Hartree): -476.219162
Enthalpy at 298.15 K (Hartree): -476.218217
Free energy at 298.15 K (Hartree): -476.263866
Heat capacity at 298.15 K (cal/mol K): 35.85
Atomization energy at 0 K (kcal/mol): -1703.7452933371
Atomization energy at 298.15 K (kcal/mol): -1713.56392666
Atomization enthalpy at 298.15 K (kcal/mol): -1723.639211164
Atomization free energy at 298.15 K (kcal/mol): -1582.2294305051