Molecule SMILES: OC1CC2=C(C1)N=CO2
Rotational constants A, B, C (GHz): 3.95321, 1.31892, 1.09522
Dipole moment mu (Debye): 2.9236
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1075.3366
Zero-point vibrational energy (Hartree): 0.126855
Internal energy at 0 K (Hartree): -437.913043
Internal energy at 298.15 K (Hartree): -437.905913
Enthalpy at 298.15 K (Hartree): -437.904969
Free energy at 298.15 K (Hartree): -437.945093
Heat capacity at 298.15 K (cal/mol K): 27.387
Atomization energy at 0 K (kcal/mol): -1642.4928848291
Atomization energy at 298.15 K (kcal/mol): -1652.2393546171
Atomization enthalpy at 298.15 K (kcal/mol): -1661.12927462
Atomization free energy at 298.15 K (kcal/mol): -1532.841962169