Molecule SMILES: C1CC2CC(C1)N=CO2
Rotational constants A, B, C (GHz): 2.30886, 2.05491, 1.64426
Dipole moment mu (Debye): 2.1887
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 935.4821
Zero-point vibrational energy (Hartree): 0.17617
Internal energy at 0 K (Hartree): -403.189662
Internal energy at 298.15 K (Hartree): -403.182842
Enthalpy at 298.15 K (Hartree): -403.181898
Free energy at 298.15 K (Hartree): -403.220473
Heat capacity at 298.15 K (cal/mol K): 28.609
Atomization energy at 0 K (kcal/mol): -1952.0644098351
Atomization energy at 298.15 K (kcal/mol): -1965.5602458981
Atomization enthalpy at 298.15 K (kcal/mol): -1976.822149921
Atomization free energy at 298.15 K (kcal/mol): -1815.1501036521