Molecule SMILES: OC1(CN2CC12)C1CO1
Rotational constants A, B, C (GHz): 3.26504, 1.3636, 1.17805
Dipole moment mu (Debye): 2.9403
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1081.2378
Zero-point vibrational energy (Hartree): 0.146947
Internal energy at 0 K (Hartree): -439.001254
Internal energy at 298.15 K (Hartree): -438.993177
Enthalpy at 298.15 K (Hartree): -438.992233
Free energy at 298.15 K (Hartree): -439.03383
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1697.5034613141
Atomization energy at 298.15 K (kcal/mol): -1708.4327855671
Atomization enthalpy at 298.15 K (kcal/mol): -1718.50869758
Atomization free energy at 298.15 K (kcal/mol): -1574.811646616