Molecule SMILES: CC12C3C4C(C1N34)C2=O
Rotational constants A, B, C (GHz): 2.80245, 2.0598, 1.48811
Dipole moment mu (Debye): 0.9768
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 888.5814
Zero-point vibrational energy (Hartree): 0.124817
Internal energy at 0 K (Hartree): -400.678406
Internal energy at 298.15 K (Hartree): -400.671508
Enthalpy at 298.15 K (Hartree): -400.670563
Free energy at 298.15 K (Hartree): -400.709627
Heat capacity at 298.15 K (cal/mol K): 27.172
Atomization energy at 0 K (kcal/mol): -1631.9319083591
Atomization energy at 298.15 K (kcal/mol): -1641.8245877441
Atomization enthalpy at 298.15 K (kcal/mol): -1650.713880238
Atomization free energy at 298.15 K (kcal/mol): -1522.0168044101