Molecule SMILES: CN1C2C=CC(=O)C12C
Rotational constants A, B, C (GHz): 2.06846, 1.88513, 1.49754
Dipole moment mu (Debye): 2.8278
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 998.1093
Zero-point vibrational energy (Hartree): 0.146873
Internal energy at 0 K (Hartree): -401.947764
Internal energy at 298.15 K (Hartree): -401.939298
Enthalpy at 298.15 K (Hartree): -401.938354
Free energy at 298.15 K (Hartree): -401.980402
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1800.613857667
Atomization energy at 298.15 K (kcal/mol): -1811.2997084281
Atomization enthalpy at 298.15 K (kcal/mol): -1821.375620441
Atomization free energy at 298.15 K (kcal/mol): -1678.2169721991