Molecule SMILES: c1(=O)nnonn1
Rotational constants A, B, C (GHz): 5.70645, 3.2616, 2.21508
Dipole moment mu (Debye): 0.8069
Isotropic polarizability alpha (Bohr^3): 40.62
HOMO energy (Hartree): -0.2886
LUMO energy (Hartree): -0.1401
HOMO-LUMO gap (Hartree): 0.1485
Electronic spatial extent r2 (Bohr^2): 509.6496
Zero-point vibrational energy (Hartree): 0.028773
Internal energy at 0 K (Hartree): -407.364323
Internal energy at 298.15 K (Hartree): -407.358989
Enthalpy at 298.15 K (Hartree): -407.358045
Free energy at 298.15 K (Hartree): -407.393485
Heat capacity at 298.15 K (cal/mol K): 18.268
Atomization energy at 0 K (kcal/mol): -660.734974041
Atomization energy at 298.15 K (kcal/mol): -663.608337752
Atomization enthalpy at 298.15 K (kcal/mol): -667.162548728
Atomization free energy at 298.15 K (kcal/mol): -613.400087644