Molecule SMILES: CC1N2CC3C1(O)C23C
Rotational constants A, B, C (GHz): 2.33543, 1.73301, 1.35648
Dipole moment mu (Debye): 1.9377
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1058.6734
Zero-point vibrational energy (Hartree): 0.170008
Internal energy at 0 K (Hartree): -403.07686
Internal energy at 298.15 K (Hartree): -403.068059
Enthalpy at 298.15 K (Hartree): -403.067114
Free energy at 298.15 K (Hartree): -403.109633
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1881.280139617
Atomization energy at 298.15 K (kcal/mol): -1893.5328803511
Atomization enthalpy at 298.15 K (kcal/mol): -1904.794156865
Atomization free energy at 298.15 K (kcal/mol): -1745.597006092