Molecule SMILES: CC1C2CN2C(C)C1O
Rotational constants A, B, C (GHz): 2.455, 1.62619, 1.24269
Dipole moment mu (Debye): 1.5755
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1115.6711
Zero-point vibrational energy (Hartree): 0.194816
Internal energy at 0 K (Hartree): -404.33555
Internal energy at 298.15 K (Hartree): -404.326549
Enthalpy at 298.15 K (Hartree): -404.325605
Free energy at 298.15 K (Hartree): -404.368445
Heat capacity at 298.15 K (cal/mol K): 35.513
Atomization energy at 0 K (kcal/mol): -2043.2678229131
Atomization energy at 298.15 K (kcal/mol): -2057.1721673351
Atomization enthalpy at 298.15 K (kcal/mol): -2069.620063368
Atomization free energy at 298.15 K (kcal/mol): -1894.290283714