Molecule SMILES: CCc1ncn(n1)C=O
Rotational constants A, B, C (GHz): 4.41838, 0.96723, 0.83831
Dipole moment mu (Debye): 2.5751
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1358.5002
Zero-point vibrational energy (Hartree): 0.12505
Internal energy at 0 K (Hartree): -434.114302
Internal energy at 298.15 K (Hartree): -434.106022
Enthalpy at 298.15 K (Hartree): -434.105078
Free energy at 298.15 K (Hartree): -434.148157
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1607.909608821
Atomization energy at 298.15 K (kcal/mol): -1616.93381575
Atomization enthalpy at 298.15 K (kcal/mol): -1625.823735753
Atomization free energy at 298.15 K (kcal/mol): -1499.03114974