Molecule SMILES: OC1CC11OC(=N)C1O
Rotational constants A, B, C (GHz): 2.66615, 1.33139, 1.12238
Dipole moment mu (Debye): 1.0131
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1114.218
Zero-point vibrational energy (Hartree): 0.122362
Internal energy at 0 K (Hartree): -474.982175
Internal energy at 298.15 K (Hartree): -474.973514
Enthalpy at 298.15 K (Hartree): -474.97257
Free energy at 298.15 K (Hartree): -475.015536
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1549.1979842541
Atomization energy at 298.15 K (kcal/mol): -1557.983110254
Atomization enthalpy at 298.15 K (kcal/mol): -1566.873030257
Atomization free energy at 298.15 K (kcal/mol): -1440.113702221