Molecule SMILES: Cn1ccoc1=O
Rotational constants A, B, C (GHz): 4.18683, 3.45516, 1.91599
Dipole moment mu (Debye): 4.5793
Isotropic polarizability alpha (Bohr^3): 51.5
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 624.5552
Zero-point vibrational energy (Hartree): 0.091043
Internal energy at 0 K (Hartree): -360.564233
Internal energy at 298.15 K (Hartree): -360.558066
Enthalpy at 298.15 K (Hartree): -360.557121
Free energy at 298.15 K (Hartree): -360.594356
Heat capacity at 298.15 K (cal/mol K): 21.876
Atomization energy at 0 K (kcal/mol): -1231.650192349
Atomization energy at 298.15 K (kcal/mol): -1238.44548731
Atomization enthalpy at 298.15 K (kcal/mol): -1244.964050802
Atomization free energy at 298.15 K (kcal/mol): -1152.415258428