Molecule SMILES: CC1C2C=CNC(=O)C12
Rotational constants A, B, C (GHz): 2.28239, 1.78233, 1.37133
Dipole moment mu (Debye): 3.1312
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1011.4121
Zero-point vibrational energy (Hartree): 0.1499
Internal energy at 0 K (Hartree): -401.992718
Internal energy at 298.15 K (Hartree): -401.984866
Enthalpy at 298.15 K (Hartree): -401.983922
Free energy at 298.15 K (Hartree): -402.024952
Heat capacity at 298.15 K (cal/mol K): 30.671
Atomization energy at 0 K (kcal/mol): -1828.8228972531
Atomization energy at 298.15 K (kcal/mol): -1839.8940385401
Atomization enthalpy at 298.15 K (kcal/mol): -1849.969950553
Atomization free energy at 298.15 K (kcal/mol): -1706.1724981491