Molecule SMILES: N=COCCCOC=O
Rotational constants A, B, C (GHz): 8.82224, 0.43285, 0.42273
Dipole moment mu (Debye): 5.422
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 2427.2991
Zero-point vibrational energy (Hartree): 0.145127
Internal energy at 0 K (Hartree): -476.233391
Internal energy at 298.15 K (Hartree): -476.222984
Enthalpy at 298.15 K (Hartree): -476.22204
Free energy at 298.15 K (Hartree): -476.272159
Heat capacity at 298.15 K (cal/mol K): 33.538
Atomization energy at 0 K (kcal/mol): -1706.495665284
Atomization energy at 298.15 K (kcal/mol): -1715.9622660581
Atomization enthalpy at 298.15 K (kcal/mol): -1726.038178071
Atomization free energy at 298.15 K (kcal/mol): -1587.433362642