Molecule SMILES: COC(=O)c1cn[nH]n1
Rotational constants A, B, C (GHz): 4.82094, 1.05704, 0.87171
Dipole moment mu (Debye): 1.8166
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1247.8998
Zero-point vibrational energy (Hartree): 0.102661
Internal energy at 0 K (Hartree): -470.036322
Internal energy at 298.15 K (Hartree): -470.028397
Enthalpy at 298.15 K (Hartree): -470.027453
Free energy at 298.15 K (Hartree): -470.069756
Heat capacity at 298.15 K (cal/mol K): 27.248
Atomization energy at 0 K (kcal/mol): -1422.643224152
Atomization energy at 298.15 K (kcal/mol): -1430.112463779
Atomization enthalpy at 298.15 K (kcal/mol): -1437.816391772
Atomization free energy at 298.15 K (kcal/mol): -1326.615521882