Molecule SMILES: O=C1OCC2(CN2)C=C1
Rotational constants A, B, C (GHz): 4.14485, 1.22019, 1.04936
Dipole moment mu (Debye): 4.8046
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1117.9745
Zero-point vibrational energy (Hartree): 0.125855
Internal energy at 0 K (Hartree): -437.896461
Internal energy at 298.15 K (Hartree): -437.889089
Enthalpy at 298.15 K (Hartree): -437.888145
Free energy at 298.15 K (Hartree): -437.92849
Heat capacity at 298.15 K (cal/mol K): 28.335
Atomization energy at 0 K (kcal/mol): -1632.0875305911
Atomization energy at 298.15 K (kcal/mol): -1641.682143201
Atomization enthalpy at 298.15 K (kcal/mol): -1650.572063204
Atomization free energy at 298.15 K (kcal/mol): -1522.4234302421