Molecule SMILES: Cn1cncc1COC
Rotational constants A, B, C (GHz): 3.39009, 1.0932, 0.87453
Dipole moment mu (Debye): 4.1159
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1343.8281
Zero-point vibrational energy (Hartree): 0.159918
Internal energy at 0 K (Hartree): -419.23166
Internal energy at 298.15 K (Hartree): -419.2224
Enthalpy at 298.15 K (Hartree): -419.221456
Free energy at 298.15 K (Hartree): -419.266392
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1829.814361473
Atomization energy at 298.15 K (kcal/mol): -1840.8898953231
Atomization enthalpy at 298.15 K (kcal/mol): -1851.558803341
Atomization free energy at 298.15 K (kcal/mol): -1701.7378920461