Molecule SMILES: COCC1OC=NC1C
Rotational constants A, B, C (GHz): 3.16426, 1.02767, 0.83669
Dipole moment mu (Debye): 2.1459
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1415.0659
Zero-point vibrational energy (Hartree): 0.170464
Internal energy at 0 K (Hartree): -440.288024
Internal energy at 298.15 K (Hartree): -440.278553
Enthalpy at 298.15 K (Hartree): -440.277609
Free energy at 298.15 K (Hartree): -440.323814
Heat capacity at 298.15 K (cal/mol K): 33.492
Atomization energy at 0 K (kcal/mol): -1877.1115973301
Atomization energy at 298.15 K (kcal/mol): -1888.943279525
Atomization enthalpy at 298.15 K (kcal/mol): -1900.205183548
Atomization free energy at 298.15 K (kcal/mol): -1743.065634786