Molecule SMILES: c1coc(cc1=O)CO
Rotational constants A, B, C (GHz): 2.93388, 1.26205, 0.89104
Dipole moment mu (Debye): 4.2592
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1220.859
Zero-point vibrational energy (Hartree): 0.113285
Internal energy at 0 K (Hartree): -457.802482
Internal energy at 298.15 K (Hartree): -457.794669
Enthalpy at 298.15 K (Hartree): -457.793725
Free energy at 298.15 K (Hartree): -457.835217
Heat capacity at 298.15 K (cal/mol K): 28.949
Atomization energy at 0 K (kcal/mol): -1585.3858007751
Atomization energy at 298.15 K (kcal/mol): -1593.815129172
Atomization enthalpy at 298.15 K (kcal/mol): -1602.11205317
Atomization free energy at 298.15 K (kcal/mol): -1482.902285913