Molecule SMILES: COCc1cnn[nH]1
Rotational constants A, B, C (GHz): 7.49361, 1.11363, 0.98154
Dipole moment mu (Debye): 5.6789
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1141.3137
Zero-point vibrational energy (Hartree): 0.119628
Internal energy at 0 K (Hartree): -395.961333
Internal energy at 298.15 K (Hartree): -395.953606
Enthalpy at 298.15 K (Hartree): -395.952662
Free energy at 298.15 K (Hartree): -395.995437
Heat capacity at 298.15 K (cal/mol K): 26.255
Atomization energy at 0 K (kcal/mol): -1415.7682355481
Atomization energy at 298.15 K (kcal/mol): -1424.250274701
Atomization enthalpy at 298.15 K (kcal/mol): -1432.547826208
Atomization free energy at 298.15 K (kcal/mol): -1316.173144613