Molecule SMILES: CC1OCC2=C1ON=C2
Rotational constants A, B, C (GHz): 3.11602, 1.60379, 1.128
Dipole moment mu (Debye): 1.8834
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1043.7707
Zero-point vibrational energy (Hartree): 0.125707
Internal energy at 0 K (Hartree): -437.869185
Internal energy at 298.15 K (Hartree): -437.861829
Enthalpy at 298.15 K (Hartree): -437.860884
Free energy at 298.15 K (Hartree): -437.901355
Heat capacity at 298.15 K (cal/mol K): 27.511
Atomization energy at 0 K (kcal/mol): -1614.9715951071
Atomization energy at 298.15 K (kcal/mol): -1624.5762478611
Atomization enthalpy at 298.15 K (kcal/mol): -1633.465540355
Atomization free energy at 298.15 K (kcal/mol): -1505.3959735271