Molecule SMILES: O=CCC1NC(=O)C=C1
Rotational constants A, B, C (GHz): 3.38618, 1.12248, 0.89445
Dipole moment mu (Debye): 5.3735
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1245.4108
Zero-point vibrational energy (Hartree): 0.124072
Internal energy at 0 K (Hartree): -437.942588
Internal energy at 298.15 K (Hartree): -437.934426
Enthalpy at 298.15 K (Hartree): -437.933482
Free energy at 298.15 K (Hartree): -437.97605
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1661.032638234
Atomization energy at 298.15 K (kcal/mol): -1670.131518734
Atomization enthalpy at 298.15 K (kcal/mol): -1679.021438737
Atomization free energy at 298.15 K (kcal/mol): -1552.267758282