Molecule SMILES: CCCn1ccoc1=O
Rotational constants A, B, C (GHz): 3.421, 1.03122, 0.84468
Dipole moment mu (Debye): 4.6208
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1378.7142
Zero-point vibrational energy (Hartree): 0.147842
Internal energy at 0 K (Hartree): -439.144241
Internal energy at 298.15 K (Hartree): -439.135431
Enthalpy at 298.15 K (Hartree): -439.134487
Free energy at 298.15 K (Hartree): -439.179185
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1787.2290906971
Atomization energy at 298.15 K (kcal/mol): -1797.698450853
Atomization enthalpy at 298.15 K (kcal/mol): -1807.774362866
Atomization free energy at 298.15 K (kcal/mol): -1666.0232173111