Molecule SMILES: CCC(OC=N)C1CO1
Rotational constants A, B, C (GHz): 1.66037, 1.49815, 0.86417
Dipole moment mu (Debye): 4.0558
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1379.0769
Zero-point vibrational energy (Hartree): 0.168705
Internal energy at 0 K (Hartree): -440.258724
Internal energy at 298.15 K (Hartree): -440.248687
Enthalpy at 298.15 K (Hartree): -440.247743
Free energy at 298.15 K (Hartree): -440.295196
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1858.72558363
Atomization energy at 298.15 K (kcal/mol): -1870.202095731
Atomization enthalpy at 298.15 K (kcal/mol): -1881.463999754
Atomization free energy at 298.15 K (kcal/mol): -1725.107582224