Molecule SMILES: CCC(CO)OC(N)=O
Rotational constants A, B, C (GHz): 1.86679, 1.21456, 0.91656
Dipole moment mu (Debye): 2.7605
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1380.9603
Zero-point vibrational energy (Hartree): 0.169299
Internal energy at 0 K (Hartree): -477.471312
Internal energy at 298.15 K (Hartree): -477.460723
Enthalpy at 298.15 K (Hartree): -477.459778
Free energy at 298.15 K (Hartree): -477.507821
Heat capacity at 298.15 K (cal/mol K): 37.697
Atomization energy at 0 K (kcal/mol): -1855.4506141591
Atomization energy at 298.15 K (kcal/mol): -1866.580113783
Atomization enthalpy at 298.15 K (kcal/mol): -1877.841390297
Atomization free energy at 298.15 K (kcal/mol): -1721.599806914