Molecule SMILES: c1c(c([nH]n1)O)C2CC2
Rotational constants A, B, C (GHz): 3.02403, 1.37099, 0.99474
Dipole moment mu (Debye): 2.7591
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1162.6486
Zero-point vibrational energy (Hartree): 0.138065
Internal energy at 0 K (Hartree): -418.011326
Internal energy at 298.15 K (Hartree): -418.003342
Enthalpy at 298.15 K (Hartree): -418.002398
Free energy at 298.15 K (Hartree): -418.044205
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1691.895413381
Atomization energy at 298.15 K (kcal/mol): -1701.994543227
Atomization enthalpy at 298.15 K (kcal/mol): -1711.4774592351
Atomization free energy at 298.15 K (kcal/mol): -1576.027131549