Molecule SMILES: COCC(=NO)CCO
Rotational constants A, B, C (GHz): 1.69634, 1.18694, 0.83373
Dipole moment mu (Debye): 2.152
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1453.1257
Zero-point vibrational energy (Hartree): 0.168253
Internal energy at 0 K (Hartree): -477.358663
Internal energy at 298.15 K (Hartree): -477.347827
Enthalpy at 298.15 K (Hartree): -477.346883
Free energy at 298.15 K (Hartree): -477.395717
Heat capacity at 298.15 K (cal/mol K): 37.63
Atomization energy at 0 K (kcal/mol): -1784.7623528181
Atomization energy at 298.15 K (kcal/mol): -1795.736857719
Atomization enthalpy at 298.15 K (kcal/mol): -1806.998761742
Atomization free energy at 298.15 K (kcal/mol): -1651.2535379781