Molecule SMILES: c1c[nH]c2c1CCO2
Rotational constants A, B, C (GHz): 4.78009, 2.07825, 1.47823
Dipole moment mu (Debye): 0.5987
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 812.6976
Zero-point vibrational energy (Hartree): 0.122134
Internal energy at 0 K (Hartree): -362.685924
Internal energy at 298.15 K (Hartree): -362.679511
Enthalpy at 298.15 K (Hartree): -362.678567
Free energy at 298.15 K (Hartree): -362.716465
Heat capacity at 298.15 K (cal/mol K): 24.729
Atomization energy at 0 K (kcal/mol): -1540.497571969
Atomization energy at 298.15 K (kcal/mol): -1549.805412966
Atomization enthalpy at 298.15 K (kcal/mol): -1558.102964473
Atomization free energy at 298.15 K (kcal/mol): -1439.2828803051