Molecule SMILES: CC12NC1COC2=O
Rotational constants A, B, C (GHz): 2.78487, 2.6908, 1.626
Dipole moment mu (Debye): 5.0031
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 796.123
Zero-point vibrational energy (Hartree): 0.119929
Internal energy at 0 K (Hartree): -399.818729
Internal energy at 298.15 K (Hartree): -399.811799
Enthalpy at 298.15 K (Hartree): -399.810855
Free energy at 298.15 K (Hartree): -399.849689
Heat capacity at 298.15 K (cal/mol K): 26.06
Atomization energy at 0 K (kcal/mol): -1487.1580519511
Atomization energy at 298.15 K (kcal/mol): -1496.140843286
Atomization enthalpy at 298.15 K (kcal/mol): -1504.438394793
Atomization free energy at 298.15 K (kcal/mol): -1385.950262886