Molecule SMILES: COCc1cn[nH]n1
Rotational constants A, B, C (GHz): 7.32756, 1.12977, 0.99941
Dipole moment mu (Debye): 1.3471
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1130.5948
Zero-point vibrational energy (Hartree): 0.120422
Internal energy at 0 K (Hartree): -395.969314
Internal energy at 298.15 K (Hartree): -395.961696
Enthalpy at 298.15 K (Hartree): -395.960752
Free energy at 298.15 K (Hartree): -396.002795
Heat capacity at 298.15 K (cal/mol K): 25.993
Atomization energy at 0 K (kcal/mol): -1420.776384877
Atomization energy at 298.15 K (kcal/mol): -1429.326822511
Atomization enthalpy at 298.15 K (kcal/mol): -1437.624374018
Atomization free energy at 298.15 K (kcal/mol): -1320.7903558351