Molecule SMILES: c1cc(=O)nccc1O
Rotational constants A, B, C (GHz): 3.30983, 1.3649, 1.03336
Dipole moment mu (Debye): 5.6553
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1086.3808
Zero-point vibrational energy (Hartree): 0.102246
Internal energy at 0 K (Hartree): -436.726093
Internal energy at 298.15 K (Hartree): -436.718899
Enthalpy at 298.15 K (Hartree): -436.717955
Free energy at 298.15 K (Hartree): -436.757902
Heat capacity at 298.15 K (cal/mol K): 27.531
Atomization energy at 0 K (kcal/mol): -1525.522697193
Atomization energy at 298.15 K (kcal/mol): -1533.4519009171
Atomization enthalpy at 298.15 K (kcal/mol): -1541.1558289101
Atomization free energy at 298.15 K (kcal/mol): -1429.091506636