Molecule SMILES: C1C=C(CO1)NC=O
Rotational constants A, B, C (GHz): 5.38357, 1.33119, 1.08176
Dipole moment mu (Debye): 2.8706
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1031.7507
Zero-point vibrational energy (Hartree): 0.119555
Internal energy at 0 K (Hartree): -399.824043
Internal energy at 298.15 K (Hartree): -399.816572
Enthalpy at 298.15 K (Hartree): -399.815628
Free energy at 298.15 K (Hartree): -399.856465
Heat capacity at 298.15 K (cal/mol K): 26.365
Atomization energy at 0 K (kcal/mol): -1490.492634777
Atomization energy at 298.15 K (kcal/mol): -1499.1359437431
Atomization enthalpy at 298.15 K (kcal/mol): -1507.43349525
Atomization free energy at 298.15 K (kcal/mol): -1390.20226387