Molecule SMILES: CC1CN2CC(C2)O1
Rotational constants A, B, C (GHz): 3.90375, 1.93447, 1.67806
Dipole moment mu (Debye): 0.3499
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 855.1841
Zero-point vibrational energy (Hartree): 0.167719
Internal energy at 0 K (Hartree): -365.025238
Internal energy at 298.15 K (Hartree): -365.018367
Enthalpy at 298.15 K (Hartree): -365.017423
Free energy at 298.15 K (Hartree): -365.055961
Heat capacity at 298.15 K (cal/mol K): 27.783
Atomization energy at 0 K (kcal/mol): -1752.734920967
Atomization energy at 298.15 K (kcal/mol): -1765.3095738181
Atomization enthalpy at 298.15 K (kcal/mol): -1775.979109345
Atomization free energy at 298.15 K (kcal/mol): -1624.892512397