Molecule SMILES: N=C1OCC(C=O)C=C1
Rotational constants A, B, C (GHz): 4.86375, 0.98063, 0.8454
Dipole moment mu (Debye): 1.0526
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1291.5106
Zero-point vibrational energy (Hartree): 0.124769
Internal energy at 0 K (Hartree): -437.908538
Internal energy at 298.15 K (Hartree): -437.900506
Enthalpy at 298.15 K (Hartree): -437.899562
Free energy at 298.15 K (Hartree): -437.942228
Heat capacity at 298.15 K (cal/mol K): 29.173
Atomization energy at 0 K (kcal/mol): -1639.6659567841
Atomization energy at 298.15 K (kcal/mol): -1648.846413454
Atomization enthalpy at 298.15 K (kcal/mol): -1657.736333457
Atomization free energy at 298.15 K (kcal/mol): -1531.044148884