Molecule SMILES: CC1CN2CC2C(C)O1
Rotational constants A, B, C (GHz): 2.32874, 1.61903, 1.08686
Dipole moment mu (Debye): 0.6222
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1194.2336
Zero-point vibrational energy (Hartree): 0.194833
Internal energy at 0 K (Hartree): -404.33276
Internal energy at 298.15 K (Hartree): -404.323963
Enthalpy at 298.15 K (Hartree): -404.323019
Free energy at 298.15 K (Hartree): -404.365885
Heat capacity at 298.15 K (cal/mol K): 34.388
Atomization energy at 0 K (kcal/mol): -2041.517072803
Atomization energy at 298.15 K (kcal/mol): -2055.5494290611
Atomization enthalpy at 298.15 K (kcal/mol): -2067.997325094
Atomization free energy at 298.15 K (kcal/mol): -1892.683860674