Molecule SMILES: CC1C2CC3C(O)C2N13
Rotational constants A, B, C (GHz): 3.66236, 1.37998, 1.29911
Dipole moment mu (Debye): 2.3174
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1057.384
Zero-point vibrational energy (Hartree): 0.173325
Internal energy at 0 K (Hartree): -403.093978
Internal energy at 298.15 K (Hartree): -403.08661
Enthalpy at 298.15 K (Hartree): -403.085666
Free energy at 298.15 K (Hartree): -403.125368
Heat capacity at 298.15 K (cal/mol K): 30.529
Atomization energy at 0 K (kcal/mol): -1892.0218386791
Atomization energy at 298.15 K (kcal/mol): -1905.1737998101
Atomization enthalpy at 298.15 K (kcal/mol): -1916.435703833
Atomization free energy at 298.15 K (kcal/mol): -1755.4708602071