Molecule SMILES: CC1N=COC1OC=N
Rotational constants A, B, C (GHz): 3.03742, 1.20719, 0.95352
Dipole moment mu (Debye): 3.1685
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1229.5128
Zero-point vibrational energy (Hartree): 0.13607
Internal energy at 0 K (Hartree): -455.159766
Internal energy at 298.15 K (Hartree): -455.151193
Enthalpy at 298.15 K (Hartree): -455.150248
Free energy at 298.15 K (Hartree): -455.193987
Heat capacity at 298.15 K (cal/mol K): 30.482
Atomization energy at 0 K (kcal/mol): -1648.366996578
Atomization energy at 298.15 K (kcal/mol): -1658.095896114
Atomization enthalpy at 298.15 K (kcal/mol): -1667.578184613
Atomization free energy at 298.15 K (kcal/mol): -1533.084808152