Molecule SMILES: CNC1=C(COC1)C=O
Rotational constants A, B, C (GHz): 2.35482, 1.28985, 0.84838
Dipole moment mu (Debye): 5.98
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1329.3071
Zero-point vibrational energy (Hartree): 0.146966
Internal energy at 0 K (Hartree): -439.098424
Internal energy at 298.15 K (Hartree): -439.088996
Enthalpy at 298.15 K (Hartree): -439.088051
Free energy at 298.15 K (Hartree): -439.133483
Heat capacity at 298.15 K (cal/mol K): 32.567
Atomization energy at 0 K (kcal/mol): -1758.4785108441
Atomization energy at 298.15 K (kcal/mol): -1768.560070438
Atomization enthalpy at 298.15 K (kcal/mol): -1778.635354942
Atomization free energy at 298.15 K (kcal/mol): -1637.344800993