Molecule SMILES: CC12C3C4C(C13)N4C2=O
Rotational constants A, B, C (GHz): 2.76579, 2.19705, 1.48999
Dipole moment mu (Debye): 4.2168
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 880.7838
Zero-point vibrational energy (Hartree): 0.124912
Internal energy at 0 K (Hartree): -400.711785
Internal energy at 298.15 K (Hartree): -400.704925
Enthalpy at 298.15 K (Hartree): -400.703981
Free energy at 298.15 K (Hartree): -400.74286
Heat capacity at 298.15 K (cal/mol K): 27.392
Atomization energy at 0 K (kcal/mol): -1652.8775312701
Atomization energy at 298.15 K (kcal/mol): -1662.7940559971
Atomization enthalpy at 298.15 K (kcal/mol): -1671.683976
Atomization free energy at 298.15 K (kcal/mol): -1542.8708110071