Molecule SMILES: CC1C2CC3(CC3O)N12
Rotational constants A, B, C (GHz): 2.68565, 1.48874, 1.24465
Dipole moment mu (Debye): 1.1427
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1092.3898
Zero-point vibrational energy (Hartree): 0.170271
Internal energy at 0 K (Hartree): -403.079627
Internal energy at 298.15 K (Hartree): -403.071022
Enthalpy at 298.15 K (Hartree): -403.070078
Free energy at 298.15 K (Hartree): -403.11239
Heat capacity at 298.15 K (cal/mol K): 33.772
Atomization energy at 0 K (kcal/mol): -1883.0164570201
Atomization energy at 298.15 K (kcal/mol): -1895.3921895181
Atomization enthalpy at 298.15 K (kcal/mol): -1906.654093541
Atomization free energy at 298.15 K (kcal/mol): -1747.3270484051