Molecule SMILES: NC(=O)C12CC=CC1N2
Rotational constants A, B, C (GHz): 3.33414, 1.4144, 1.13934
Dipole moment mu (Debye): 2.8383
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1069.1824
Zero-point vibrational energy (Hartree): 0.137982
Internal energy at 0 K (Hartree): -418.032604
Internal energy at 298.15 K (Hartree): -418.024875
Enthalpy at 298.15 K (Hartree): -418.023931
Free energy at 298.15 K (Hartree): -418.064781
Heat capacity at 298.15 K (cal/mol K): 30.382
Atomization energy at 0 K (kcal/mol): -1705.247549883
Atomization energy at 298.15 K (kcal/mol): -1715.506694524
Atomization enthalpy at 298.15 K (kcal/mol): -1724.989610532
Atomization free energy at 298.15 K (kcal/mol): -1588.938756733