Molecule SMILES: CCC1=NCC(=O)CO1
Rotational constants A, B, C (GHz): 4.07225, 1.01441, 0.87706
Dipole moment mu (Debye): 1.9415
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1337.8086
Zero-point vibrational energy (Hartree): 0.146805
Internal energy at 0 K (Hartree): -439.120354
Internal energy at 298.15 K (Hartree): -439.111304
Enthalpy at 298.15 K (Hartree): -439.110359
Free energy at 298.15 K (Hartree): -439.155816
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -1772.2397832141
Atomization energy at 298.15 K (kcal/mol): -1782.5585412101
Atomization enthalpy at 298.15 K (kcal/mol): -1792.633825714
Atomization free energy at 298.15 K (kcal/mol): -1651.3589594901