Molecule SMILES: CCOc1cnn(c1)C
Rotational constants A, B, C (GHz): 6.40636, 0.78707, 0.7104
Dipole moment mu (Debye): 1.145
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1616.4916
Zero-point vibrational energy (Hartree): 0.159304
Internal energy at 0 K (Hartree): -419.218909
Internal energy at 298.15 K (Hartree): -419.209491
Enthalpy at 298.15 K (Hartree): -419.208547
Free energy at 298.15 K (Hartree): -419.254455
Heat capacity at 298.15 K (cal/mol K): 33.027
Atomization energy at 0 K (kcal/mol): -1821.812994214
Atomization energy at 298.15 K (kcal/mol): -1832.7893816421
Atomization enthalpy at 298.15 K (kcal/mol): -1843.45828966
Atomization free energy at 298.15 K (kcal/mol): -1694.2473171131