Molecule SMILES: NC(=O)N1C2CC=CC12
Rotational constants A, B, C (GHz): 2.81249, 1.58829, 1.45242
Dipole moment mu (Debye): 2.8864
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 970.8084
Zero-point vibrational energy (Hartree): 0.137784
Internal energy at 0 K (Hartree): -418.029269
Internal energy at 298.15 K (Hartree): -418.021617
Enthalpy at 298.15 K (Hartree): -418.020673
Free energy at 298.15 K (Hartree): -418.061416
Heat capacity at 298.15 K (cal/mol K): 29.956
Atomization energy at 0 K (kcal/mol): -1703.154807368
Atomization energy at 298.15 K (kcal/mol): -1713.462270202
Atomization enthalpy at 298.15 K (kcal/mol): -1722.94518621
Atomization free energy at 298.15 K (kcal/mol): -1586.827188948