Molecule SMILES: CC12NC1(CO)CC2O
Rotational constants A, B, C (GHz): 2.75636, 1.18647, 1.00762
Dipole moment mu (Debye): 0.6872
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1249.7499
Zero-point vibrational energy (Hartree): 0.169777
Internal energy at 0 K (Hartree): -440.240425
Internal energy at 298.15 K (Hartree): -440.230855
Enthalpy at 298.15 K (Hartree): -440.229911
Free energy at 298.15 K (Hartree): -440.274843
Heat capacity at 298.15 K (cal/mol K): 35.78
Atomization energy at 0 K (kcal/mol): -1847.2427964391
Atomization energy at 298.15 K (kcal/mol): -1859.0123552431
Atomization enthalpy at 298.15 K (kcal/mol): -1870.274259266
Atomization free energy at 298.15 K (kcal/mol): -1712.335891547