Molecule SMILES: CCC12CC(C1)N=CO2
Rotational constants A, B, C (GHz): 3.25715, 1.43486, 1.25232
Dipole moment mu (Debye): 2.1862
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1082.4866
Zero-point vibrational energy (Hartree): 0.172673
Internal energy at 0 K (Hartree): -403.155495
Internal energy at 298.15 K (Hartree): -403.147666
Enthalpy at 298.15 K (Hartree): -403.146722
Free energy at 298.15 K (Hartree): -403.187598
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1930.624309832
Atomization energy at 298.15 K (kcal/mol): -1943.4869893141
Atomization enthalpy at 298.15 K (kcal/mol): -1954.748893337
Atomization free energy at 298.15 K (kcal/mol): -1794.5207452771