Molecule SMILES: CC1C2CN2C1(C)CO
Rotational constants A, B, C (GHz): 2.44258, 1.391, 1.20617
Dipole moment mu (Debye): 2.6946
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1169.7946
Zero-point vibrational energy (Hartree): 0.193665
Internal energy at 0 K (Hartree): -404.306503
Internal energy at 298.15 K (Hartree): -404.297162
Enthalpy at 298.15 K (Hartree): -404.296218
Free energy at 298.15 K (Hartree): -404.339882
Heat capacity at 298.15 K (cal/mol K): 36.377
Atomization energy at 0 K (kcal/mol): -2025.0405689901
Atomization energy at 298.15 K (kcal/mol): -2038.7315603521
Atomization enthalpy at 298.15 K (kcal/mol): -2051.179456385
Atomization free energy at 298.15 K (kcal/mol): -1876.366744147