Molecule SMILES: CC1C2C3C(O)C2(C)N13
Rotational constants A, B, C (GHz): 2.97533, 1.43846, 1.17712
Dipole moment mu (Debye): 2.1229
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1124.9193
Zero-point vibrational energy (Hartree): 0.170167
Internal energy at 0 K (Hartree): -403.060701
Internal energy at 298.15 K (Hartree): -403.052221
Enthalpy at 298.15 K (Hartree): -403.051277
Free energy at 298.15 K (Hartree): -403.093195
Heat capacity at 298.15 K (cal/mol K): 33.372
Atomization energy at 0 K (kcal/mol): -1871.1402216861
Atomization energy at 298.15 K (kcal/mol): -1883.594392809
Atomization enthalpy at 298.15 K (kcal/mol): -1894.856296832
Atomization free energy at 298.15 K (kcal/mol): -1735.28201315