Molecule SMILES: C1C2CC3=C(C=CO3)N12
Rotational constants A, B, C (GHz): 3.92504, 1.62488, 1.25357
Dipole moment mu (Debye): 1.1695
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 965.4729
Zero-point vibrational energy (Hartree): 0.127613
Internal energy at 0 K (Hartree): -400.738852
Internal energy at 298.15 K (Hartree): -400.732564
Enthalpy at 298.15 K (Hartree): -400.73162
Free energy at 298.15 K (Hartree): -400.769351
Heat capacity at 298.15 K (cal/mol K): 25.814
Atomization energy at 0 K (kcal/mol): -1669.8623173731
Atomization energy at 298.15 K (kcal/mol): -1680.1377772481
Atomization enthalpy at 298.15 K (kcal/mol): -1689.027697251
Atomization free energy at 298.15 K (kcal/mol): -1559.4941519261