Molecule SMILES: CC1N2CC2CC1(C)O
Rotational constants A, B, C (GHz): 2.24485, 1.66913, 1.32195
Dipole moment mu (Debye): 2.5052
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1092.643
Zero-point vibrational energy (Hartree): 0.194041
Internal energy at 0 K (Hartree): -404.333618
Internal energy at 298.15 K (Hartree): -404.324641
Enthalpy at 298.15 K (Hartree): -404.323697
Free energy at 298.15 K (Hartree): -404.366357
Heat capacity at 298.15 K (cal/mol K): 36.104
Atomization energy at 0 K (kcal/mol): -2042.055475525
Atomization energy at 298.15 K (kcal/mol): -2055.974880163
Atomization enthalpy at 298.15 K (kcal/mol): -2068.422776196
Atomization free energy at 298.15 K (kcal/mol): -1892.980044922