Molecule SMILES: CCCO
Rotational constants A, B, C (GHz): 26.59789, 3.79186, 3.53779
Dipole moment mu (Debye): 1.3402
Isotropic polarizability alpha (Bohr^3): 38.61
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3429
Electronic spatial extent r2 (Bohr^2): 382.8628
Zero-point vibrational energy (Hartree): 0.108241
Internal energy at 0 K (Hartree): -194.261089
Internal energy at 298.15 K (Hartree): -194.255495
Enthalpy at 298.15 K (Hartree): -194.254551
Free energy at 298.15 K (Hartree): -194.28893
Heat capacity at 298.15 K (cal/mol K): 18.431
Atomization energy at 0 K (kcal/mol): -1037.90616109
Atomization energy at 298.15 K (kcal/mol): -1045.060391199
Atomization enthalpy at 298.15 K (kcal/mol): -1051.581464727
Atomization free energy at 298.15 K (kcal/mol): -965.128294779