Molecule SMILES: CC1(C)CN2CC(C2)O1
Rotational constants A, B, C (GHz): 2.812, 1.48232, 1.46346
Dipole moment mu (Debye): 0.2142
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1060.002
Zero-point vibrational energy (Hartree): 0.195144
Internal energy at 0 K (Hartree): -404.315588
Internal energy at 298.15 K (Hartree): -404.307272
Enthalpy at 298.15 K (Hartree): -404.306328
Free energy at 298.15 K (Hartree): -404.348027
Heat capacity at 298.15 K (cal/mol K): 33.862
Atomization energy at 0 K (kcal/mol): -2030.741488255
Atomization energy at 298.15 K (kcal/mol): -2045.0756763421
Atomization enthalpy at 298.15 K (kcal/mol): -2057.523572375
Atomization free energy at 298.15 K (kcal/mol): -1881.477804952