Molecule SMILES: C1OC2CC1CN=CO2
Rotational constants A, B, C (GHz): 2.38461, 2.09448, 1.5451
Dipole moment mu (Debye): 2.6211
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 917.2157
Zero-point vibrational energy (Hartree): 0.151351
Internal energy at 0 K (Hartree): -439.103828
Internal energy at 298.15 K (Hartree): -439.096872
Enthalpy at 298.15 K (Hartree): -439.095928
Free energy at 298.15 K (Hartree): -439.13527
Heat capacity at 298.15 K (cal/mol K): 27.463
Atomization energy at 0 K (kcal/mol): -1761.8695694801
Atomization energy at 298.15 K (kcal/mol): -1773.502331322
Atomization enthalpy at 298.15 K (kcal/mol): -1783.578243335
Atomization free energy at 298.15 K (kcal/mol): -1638.4661595761