Molecule SMILES: CC1N2C(=O)C=CC12C
Rotational constants A, B, C (GHz): 2.44247, 1.64899, 1.36809
Dipole moment mu (Debye): 4.4499
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1033.1107
Zero-point vibrational energy (Hartree): 0.147193
Internal energy at 0 K (Hartree): -401.969587
Internal energy at 298.15 K (Hartree): -401.961263
Enthalpy at 298.15 K (Hartree): -401.960319
Free energy at 298.15 K (Hartree): -402.002078
Heat capacity at 298.15 K (cal/mol K): 31.868
Atomization energy at 0 K (kcal/mol): -1814.307986574
Atomization energy at 298.15 K (kcal/mol): -1825.082943613
Atomization enthalpy at 298.15 K (kcal/mol): -1835.158855626
Atomization free energy at 298.15 K (kcal/mol): -1691.818857283