Molecule SMILES: c1c(c[nH]c1C2CC2)O
Rotational constants A, B, C (GHz): 5.37562, 0.91313, 0.83216
Dipole moment mu (Debye): 1.9983
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1382.0921
Zero-point vibrational energy (Hartree): 0.148458
Internal energy at 0 K (Hartree): -401.965035
Internal energy at 298.15 K (Hartree): -401.95648
Enthalpy at 298.15 K (Hartree): -401.955536
Free energy at 298.15 K (Hartree): -401.998486
Heat capacity at 298.15 K (cal/mol K): 32.637
Atomization energy at 0 K (kcal/mol): -1811.451565606
Atomization energy at 298.15 K (kcal/mol): -1822.0815680661
Atomization enthalpy at 298.15 K (kcal/mol): -1832.157480079
Atomization free energy at 298.15 K (kcal/mol): -1689.564844955