Molecule SMILES: c1[nH]c(c(n1)O)C2CC2
Rotational constants A, B, C (GHz): 3.11782, 1.28118, 0.97879
Dipole moment mu (Debye): 2.7052
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1195.608
Zero-point vibrational energy (Hartree): 0.137693
Internal energy at 0 K (Hartree): -418.033657
Internal energy at 298.15 K (Hartree): -418.025563
Enthalpy at 298.15 K (Hartree): -418.024619
Free energy at 298.15 K (Hartree): -418.066896
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1705.90831686
Atomization energy at 298.15 K (kcal/mol): -1715.938420716
Atomization enthalpy at 298.15 K (kcal/mol): -1725.421336724
Atomization free energy at 298.15 K (kcal/mol): -1590.265938268