Molecule SMILES: CN=C1OC2COCC12
Rotational constants A, B, C (GHz): 3.54742, 1.23811, 1.11977
Dipole moment mu (Debye): 2.3905
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1151.9857
Zero-point vibrational energy (Hartree): 0.148798
Internal energy at 0 K (Hartree): -439.084164
Internal energy at 298.15 K (Hartree): -439.076138
Enthalpy at 298.15 K (Hartree): -439.075194
Free energy at 298.15 K (Hartree): -439.117314
Heat capacity at 298.15 K (cal/mol K): 29.498
Atomization energy at 0 K (kcal/mol): -1749.530232504
Atomization energy at 298.15 K (kcal/mol): -1760.491559716
Atomization enthalpy at 298.15 K (kcal/mol): -1770.567471729
Atomization free energy at 298.15 K (kcal/mol): -1627.198607972