Molecule SMILES: OCC1=NCC(N1)C=O
Rotational constants A, B, C (GHz): 3.25666, 1.07573, 0.93326
Dipole moment mu (Debye): 3.5392
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1263.7691
Zero-point vibrational energy (Hartree): 0.136088
Internal energy at 0 K (Hartree): -455.161878
Internal energy at 298.15 K (Hartree): -455.153195
Enthalpy at 298.15 K (Hartree): -455.152251
Free energy at 298.15 K (Hartree): -455.195969
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -1649.692295586
Atomization energy at 298.15 K (kcal/mol): -1659.352169132
Atomization enthalpy at 298.15 K (kcal/mol): -1668.83508514
Atomization free energy at 298.15 K (kcal/mol): -1534.32853099