Molecule SMILES: CC1CN2CC2CC1O
Rotational constants A, B, C (GHz): 2.53982, 1.5161, 1.25039
Dipole moment mu (Debye): 2.3274
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1121.6751
Zero-point vibrational energy (Hartree): 0.195852
Internal energy at 0 K (Hartree): -404.330797
Internal energy at 298.15 K (Hartree): -404.32213
Enthalpy at 298.15 K (Hartree): -404.321186
Free energy at 298.15 K (Hartree): -404.36348
Heat capacity at 298.15 K (cal/mol K): 34.461
Atomization energy at 0 K (kcal/mol): -2040.2852726361
Atomization energy at 298.15 K (kcal/mol): -2054.3992050641
Atomization enthalpy at 298.15 K (kcal/mol): -2066.847101097
Atomization free energy at 298.15 K (kcal/mol): -1891.174701529