Molecule SMILES: CC1CC2=C(O1)N=CO2
Rotational constants A, B, C (GHz): 4.40246, 1.31724, 1.07064
Dipole moment mu (Debye): 2.8856
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1094.5456
Zero-point vibrational energy (Hartree): 0.126197
Internal energy at 0 K (Hartree): -437.904745
Internal energy at 298.15 K (Hartree): -437.897488
Enthalpy at 298.15 K (Hartree): -437.896544
Free energy at 298.15 K (Hartree): -437.937057
Heat capacity at 298.15 K (cal/mol K): 27.376
Atomization energy at 0 K (kcal/mol): -1637.2858151471
Atomization energy at 298.15 K (kcal/mol): -1646.9525912921
Atomization enthalpy at 298.15 K (kcal/mol): -1655.8425112951
Atomization free energy at 298.15 K (kcal/mol): -1527.799299845