Molecule SMILES: C1CC1NC(=O)C=O
Rotational constants A, B, C (GHz): 4.12968, 1.20005, 1.00474
Dipole moment mu (Debye): 2.4139
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1141.1622
Zero-point vibrational energy (Hartree): 0.117831
Internal energy at 0 K (Hartree): -399.817521
Internal energy at 298.15 K (Hartree): -399.809433
Enthalpy at 298.15 K (Hartree): -399.808489
Free energy at 298.15 K (Hartree): -399.851901
Heat capacity at 298.15 K (cal/mol K): 28.238
Atomization energy at 0 K (kcal/mol): -1486.400021079
Atomization energy at 298.15 K (kcal/mol): -1494.656156992
Atomization enthalpy at 298.15 K (kcal/mol): -1502.953708499
Atomization free energy at 298.15 K (kcal/mol): -1387.338312794