Molecule SMILES: CC12CC(O1)C2N1CC1
Rotational constants A, B, C (GHz): 3.13992, 1.34084, 1.20223
Dipole moment mu (Debye): 1.4792
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1130.3742
Zero-point vibrational energy (Hartree): 0.170017
Internal energy at 0 K (Hartree): -403.048208
Internal energy at 298.15 K (Hartree): -403.039843
Enthalpy at 298.15 K (Hartree): -403.038898
Free energy at 298.15 K (Hartree): -403.081211
Heat capacity at 298.15 K (cal/mol K): 32.49
Atomization energy at 0 K (kcal/mol): -1863.3007517491
Atomization energy at 298.15 K (kcal/mol): -1875.8270864071
Atomization enthalpy at 298.15 K (kcal/mol): -1887.088362921
Atomization free energy at 298.15 K (kcal/mol): -1727.761945294