Molecule SMILES: CC1CN1C1CC1(C)O
Rotational constants A, B, C (GHz): 3.13654, 0.99856, 0.90847
Dipole moment mu (Debye): 0.7912
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1409.7408
Zero-point vibrational energy (Hartree): 0.19145
Internal energy at 0 K (Hartree): -404.30366
Internal energy at 298.15 K (Hartree): -404.293565
Enthalpy at 298.15 K (Hartree): -404.292621
Free energy at 298.15 K (Hartree): -404.338604
Heat capacity at 298.15 K (cal/mol K): 38.087
Atomization energy at 0 K (kcal/mol): -2023.256560903
Atomization energy at 298.15 K (kcal/mol): -2036.4744104791
Atomization enthalpy at 298.15 K (kcal/mol): -2048.922306512
Atomization free energy at 298.15 K (kcal/mol): -1875.564787645