Molecule SMILES: OCC1(CO)CC(=N)O1
Rotational constants A, B, C (GHz): 2.94208, 1.13371, 0.97617
Dipole moment mu (Debye): 1.6941
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1239.2749
Zero-point vibrational energy (Hartree): 0.146712
Internal energy at 0 K (Hartree): -476.21263
Internal energy at 298.15 K (Hartree): -476.203487
Enthalpy at 298.15 K (Hartree): -476.202543
Free energy at 298.15 K (Hartree): -476.247093
Heat capacity at 298.15 K (cal/mol K): 33.775
Atomization energy at 0 K (kcal/mol): -1693.4679509351
Atomization energy at 298.15 K (kcal/mol): -1703.727723085
Atomization enthalpy at 298.15 K (kcal/mol): -1713.803635098
Atomization free energy at 298.15 K (kcal/mol): -1571.704222048