Molecule SMILES: CCC(OC=O)C(N)=O
Rotational constants A, B, C (GHz): 1.87585, 1.27393, 0.82616
Dipole moment mu (Debye): 0.6168
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1381.4215
Zero-point vibrational energy (Hartree): 0.145217
Internal energy at 0 K (Hartree): -476.285332
Internal energy at 298.15 K (Hartree): -476.275102
Enthalpy at 298.15 K (Hartree): -476.274158
Free energy at 298.15 K (Hartree): -476.32182
Heat capacity at 298.15 K (cal/mol K): 35.432
Atomization energy at 0 K (kcal/mol): -1739.0891102531
Atomization energy at 298.15 K (kcal/mol): -1748.66678012
Atomization enthalpy at 298.15 K (kcal/mol): -1758.742692133
Atomization free energy at 298.15 K (kcal/mol): -1618.5960870911