Molecule SMILES: CC12C3C1C1N2C3C1=O
Rotational constants A, B, C (GHz): 4.98103, 1.35643, 1.32771
Dipole moment mu (Debye): 3.5692
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 978.7548
Zero-point vibrational energy (Hartree): 0.124703
Internal energy at 0 K (Hartree): -400.672474
Internal energy at 298.15 K (Hartree): -400.665609
Enthalpy at 298.15 K (Hartree): -400.664664
Free energy at 298.15 K (Hartree): -400.703566
Heat capacity at 298.15 K (cal/mol K): 27.264
Atomization energy at 0 K (kcal/mol): -1628.2095249711
Atomization energy at 298.15 K (kcal/mol): -1638.1229121531
Atomization enthalpy at 298.15 K (kcal/mol): -1647.012204647
Atomization free energy at 298.15 K (kcal/mol): -1518.2134723611