Molecule SMILES: C1C=CC2CC1N=CO2
Rotational constants A, B, C (GHz): 2.53121, 2.07571, 1.63924
Dipole moment mu (Debye): 2.0558
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 894.6687
Zero-point vibrational energy (Hartree): 0.152192
Internal energy at 0 K (Hartree): -401.979997
Internal energy at 298.15 K (Hartree): -401.973473
Enthalpy at 298.15 K (Hartree): -401.972529
Free energy at 298.15 K (Hartree): -402.010566
Heat capacity at 298.15 K (cal/mol K): 27.161
Atomization energy at 0 K (kcal/mol): -1820.8403552641
Atomization energy at 298.15 K (kcal/mol): -1832.7448285031
Atomization enthalpy at 298.15 K (kcal/mol): -1842.820740516
Atomization free energy at 298.15 K (kcal/mol): -1697.1451536751