Molecule SMILES: CCn1c(ncn1)C=O
Rotational constants A, B, C (GHz): 2.22834, 1.79254, 1.07429
Dipole moment mu (Debye): 1.3038
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1093.505
Zero-point vibrational energy (Hartree): 0.125681
Internal energy at 0 K (Hartree): -434.10949
Internal energy at 298.15 K (Hartree): -434.101332
Enthalpy at 298.15 K (Hartree): -434.100388
Free energy at 298.15 K (Hartree): -434.142912
Heat capacity at 298.15 K (cal/mol K): 28.928
Atomization energy at 0 K (kcal/mol): -1604.890035513
Atomization energy at 298.15 K (kcal/mol): -1613.99079854
Atomization enthalpy at 298.15 K (kcal/mol): -1622.880718543
Atomization free energy at 298.15 K (kcal/mol): -1495.739865035