Molecule SMILES: OCC(=O)CCOC=N
Rotational constants A, B, C (GHz): 7.9803, 0.51387, 0.48715
Dipole moment mu (Debye): 2.1632
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 2141.7445
Zero-point vibrational energy (Hartree): 0.14386
Internal energy at 0 K (Hartree): -476.21972
Internal energy at 298.15 K (Hartree): -476.20887
Enthalpy at 298.15 K (Hartree): -476.207926
Free energy at 298.15 K (Hartree): -476.259025
Heat capacity at 298.15 K (cal/mol K): 35.189
Atomization energy at 0 K (kcal/mol): -1697.9169897451
Atomization energy at 298.15 K (kcal/mol): -1707.105604032
Atomization enthalpy at 298.15 K (kcal/mol): -1717.181516045
Atomization free energy at 298.15 K (kcal/mol): -1579.191659436