Molecule SMILES: CC1NC1(CO)C=O
Rotational constants A, B, C (GHz): 2.23996, 2.01305, 1.26828
Dipole moment mu (Debye): 2.3588
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 995.2621
Zero-point vibrational energy (Hartree): 0.140815
Internal energy at 0 K (Hartree): -400.983545
Internal energy at 298.15 K (Hartree): -400.974804
Enthalpy at 298.15 K (Hartree): -400.97386
Free energy at 298.15 K (Hartree): -401.017126
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1590.238955381
Atomization energy at 298.15 K (kcal/mol): -1599.862433405
Atomization enthalpy at 298.15 K (kcal/mol): -1609.345976922
Atomization free energy at 298.15 K (kcal/mol): -1477.304905633