Molecule SMILES: COC1(C)C2C3C1CN23
Rotational constants A, B, C (GHz): 3.27648, 1.43369, 1.31616
Dipole moment mu (Debye): 2.2748
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1061.2064
Zero-point vibrational energy (Hartree): 0.170406
Internal energy at 0 K (Hartree): -403.06329
Internal energy at 298.15 K (Hartree): -403.055016
Enthalpy at 298.15 K (Hartree): -403.054071
Free energy at 298.15 K (Hartree): -403.095751
Heat capacity at 298.15 K (cal/mol K): 32.436
Atomization energy at 0 K (kcal/mol): -1872.7648424871
Atomization energy at 298.15 K (kcal/mol): -1885.3482804641
Atomization enthalpy at 298.15 K (kcal/mol): -1896.609556978
Atomization free energy at 298.15 K (kcal/mol): -1736.885926154