Molecule SMILES: CC12NC1CC2OC=O
Rotational constants A, B, C (GHz): 2.83456, 1.17442, 1.06701
Dipole moment mu (Debye): 5.7841
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1202.025
Zero-point vibrational energy (Hartree): 0.14688
Internal energy at 0 K (Hartree): -439.062597
Internal energy at 298.15 K (Hartree): -439.053933
Enthalpy at 298.15 K (Hartree): -439.052988
Free energy at 298.15 K (Hartree): -439.09625
Heat capacity at 298.15 K (cal/mol K): 31.86
Atomization energy at 0 K (kcal/mol): -1735.996745901
Atomization energy at 298.15 K (kcal/mol): -1746.557722371
Atomization enthalpy at 298.15 K (kcal/mol): -1756.633006875
Atomization free energy at 298.15 K (kcal/mol): -1613.980758396