Molecule SMILES: Cc1cnc(o1)COC
Rotational constants A, B, C (GHz): 3.77042, 0.97086, 0.89729
Dipole moment mu (Debye): 1.5641
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1373.9859
Zero-point vibrational energy (Hartree): 0.147057
Internal energy at 0 K (Hartree): -439.113846
Internal energy at 298.15 K (Hartree): -439.104668
Enthalpy at 298.15 K (Hartree): -439.103724
Free energy at 298.15 K (Hartree): -439.149153
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1768.1559546421
Atomization energy at 298.15 K (kcal/mol): -1778.394391486
Atomization enthalpy at 298.15 K (kcal/mol): -1788.470303499
Atomization free energy at 298.15 K (kcal/mol): -1647.177867023