Molecule SMILES: CCn1cc(cn1)CO
Rotational constants A, B, C (GHz): 4.21419, 0.87466, 0.78122
Dipole moment mu (Debye): 1.7993
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1501.1433
Zero-point vibrational energy (Hartree): 0.160287
Internal energy at 0 K (Hartree): -419.226691
Internal energy at 298.15 K (Hartree): -419.21743
Enthalpy at 298.15 K (Hartree): -419.216485
Free energy at 298.15 K (Hartree): -419.262445
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1826.6962692521
Atomization energy at 298.15 K (kcal/mol): -1837.771175593
Atomization enthalpy at 298.15 K (kcal/mol): -1848.439456102
Atomization free energy at 298.15 K (kcal/mol): -1699.261114023