Molecule SMILES: CCn1ccc(n1)O
Rotational constants A, B, C (GHz): 4.72913, 1.41545, 1.17407
Dipole moment mu (Debye): 2.3112
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1023.5059
Zero-point vibrational energy (Hartree): 0.131893
Internal energy at 0 K (Hartree): -379.949666
Internal energy at 298.15 K (Hartree): -379.942052
Enthalpy at 298.15 K (Hartree): -379.941107
Free energy at 298.15 K (Hartree): -379.982088
Heat capacity at 298.15 K (cal/mol K): 28.102
Atomization energy at 0 K (kcal/mol): -1557.051259389
Atomization energy at 298.15 K (kcal/mol): -1566.493387312
Atomization enthalpy at 298.15 K (kcal/mol): -1575.383307315
Atomization free energy at 298.15 K (kcal/mol): -1450.023324349