Molecule SMILES: COC(=O)c1c[nH]nc1
Rotational constants A, B, C (GHz): 4.67075, 1.03465, 0.85155
Dipole moment mu (Debye): 0.8908
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1285.2254
Zero-point vibrational energy (Hartree): 0.114397
Internal energy at 0 K (Hartree): -453.999792
Internal energy at 298.15 K (Hartree): -453.991711
Enthalpy at 298.15 K (Hartree): -453.990766
Free energy at 298.15 K (Hartree): -454.033233
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1548.3244917261
Atomization energy at 298.15 K (kcal/mol): -1556.585020202
Atomization enthalpy at 298.15 K (kcal/mol): -1564.881316691
Atomization free energy at 298.15 K (kcal/mol): -1445.923808052