Molecule SMILES: COC1(CC1O)C(N)=O
Rotational constants A, B, C (GHz): 2.26477, 1.51497, 1.09584
Dipole moment mu (Debye): 3.5791
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1136.2392
Zero-point vibrational energy (Hartree): 0.145665
Internal energy at 0 K (Hartree): -476.222745
Internal energy at 298.15 K (Hartree): -476.213083
Enthalpy at 298.15 K (Hartree): -476.212139
Free energy at 298.15 K (Hartree): -476.256863
Heat capacity at 298.15 K (cal/mol K): 35.837
Atomization energy at 0 K (kcal/mol): -1699.8152044701
Atomization energy at 298.15 K (kcal/mol): -1709.749299449
Atomization enthalpy at 298.15 K (kcal/mol): -1719.825211462
Atomization free energy at 298.15 K (kcal/mol): -1577.834984978