Molecule SMILES: COCc1[nH]ncn1
Rotational constants A, B, C (GHz): 7.28365, 1.18646, 1.03356
Dipole moment mu (Debye): 3.6593
Isotropic polarizability alpha (Bohr^3): 62.78
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1098.7737
Zero-point vibrational energy (Hartree): 0.120708
Internal energy at 0 K (Hartree): -395.993461
Internal energy at 298.15 K (Hartree): -395.98588
Enthalpy at 298.15 K (Hartree): -395.984936
Free energy at 298.15 K (Hartree): -396.02665
Heat capacity at 298.15 K (cal/mol K): 25.856
Atomization energy at 0 K (kcal/mol): -1435.9288447001
Atomization energy at 298.15 K (kcal/mol): -1444.502500167
Atomization enthalpy at 298.15 K (kcal/mol): -1452.800051674
Atomization free energy at 298.15 K (kcal/mol): -1335.7595830301