Molecule SMILES: CN1C2C(=O)C=CC12C
Rotational constants A, B, C (GHz): 2.52054, 1.53708, 1.34205
Dipole moment mu (Debye): 3.2113
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1051.4668
Zero-point vibrational energy (Hartree): 0.146747
Internal energy at 0 K (Hartree): -401.946878
Internal energy at 298.15 K (Hartree): -401.938459
Enthalpy at 298.15 K (Hartree): -401.937515
Free energy at 298.15 K (Hartree): -401.979479
Heat capacity at 298.15 K (cal/mol K): 32.151
Atomization energy at 0 K (kcal/mol): -1800.0578846931
Atomization energy at 298.15 K (kcal/mol): -1810.7732283771
Atomization enthalpy at 298.15 K (kcal/mol): -1820.84914039
Atomization free energy at 298.15 K (kcal/mol): -1677.637781392