Molecule SMILES: CC1OCC2=NON=C12
Rotational constants A, B, C (GHz): 3.15398, 1.61666, 1.12944
Dipole moment mu (Debye): 2.7911
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1023.7008
Zero-point vibrational energy (Hartree): 0.113216
Internal energy at 0 K (Hartree): -453.895757
Internal energy at 298.15 K (Hartree): -453.888504
Enthalpy at 298.15 K (Hartree): -453.887559
Free energy at 298.15 K (Hartree): -453.927891
Heat capacity at 298.15 K (cal/mol K): 26.922
Atomization energy at 0 K (kcal/mol): -1483.0415929111
Atomization energy at 298.15 K (kcal/mol): -1491.821698839
Atomization enthalpy at 298.15 K (kcal/mol): -1500.117995328
Atomization free energy at 298.15 K (kcal/mol): -1379.820754974