Molecule SMILES: CC1(CO1)C1NC1C=O
Rotational constants A, B, C (GHz): 2.6336, 1.18921, 1.09046
Dipole moment mu (Debye): 4.6533
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1200.6049
Zero-point vibrational energy (Hartree): 0.145539
Internal energy at 0 K (Hartree): -439.044984
Internal energy at 298.15 K (Hartree): -439.03597
Enthalpy at 298.15 K (Hartree): -439.035026
Free energy at 298.15 K (Hartree): -439.079311
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -1724.944429884
Atomization energy at 298.15 K (kcal/mol): -1735.285778204
Atomization enthalpy at 298.15 K (kcal/mol): -1745.361690217
Atomization free energy at 298.15 K (kcal/mol): -1603.351383445