Molecule SMILES: COC1COC1C(N)=O
Rotational constants A, B, C (GHz): 2.41172, 1.37719, 0.97461
Dipole moment mu (Debye): 5.622
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1221.5401
Zero-point vibrational energy (Hartree): 0.146578
Internal energy at 0 K (Hartree): -476.213709
Internal energy at 298.15 K (Hartree): -476.204372
Enthalpy at 298.15 K (Hartree): -476.203428
Free energy at 298.15 K (Hartree): -476.248993
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1694.1450331461
Atomization energy at 298.15 K (kcal/mol): -1704.28306855
Atomization enthalpy at 298.15 K (kcal/mol): -1714.358980563
Atomization free energy at 298.15 K (kcal/mol): -1572.896489148