Molecule SMILES: CC1C(N2CC2)C1(C)O
Rotational constants A, B, C (GHz): 2.29468, 1.25016, 1.0458
Dipole moment mu (Debye): 0.5567
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1291.9092
Zero-point vibrational energy (Hartree): 0.191668
Internal energy at 0 K (Hartree): -404.301784
Internal energy at 298.15 K (Hartree): -404.291621
Enthalpy at 298.15 K (Hartree): -404.290677
Free energy at 298.15 K (Hartree): -404.336582
Heat capacity at 298.15 K (cal/mol K): 38.018
Atomization energy at 0 K (kcal/mol): -2022.079354019
Atomization energy at 298.15 K (kcal/mol): -2035.2545329831
Atomization enthalpy at 298.15 K (kcal/mol): -2047.702429016
Atomization free energy at 298.15 K (kcal/mol): -1874.2959644471