Molecule SMILES: NC(=O)N1C=CC2CC12
Rotational constants A, B, C (GHz): 3.50731, 1.35503, 1.05944
Dipole moment mu (Debye): 3.0105
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1116.422
Zero-point vibrational energy (Hartree): 0.137959
Internal energy at 0 K (Hartree): -418.039315
Internal energy at 298.15 K (Hartree): -418.031585
Enthalpy at 298.15 K (Hartree): -418.030641
Free energy at 298.15 K (Hartree): -418.071715
Heat capacity at 298.15 K (cal/mol K): 30.341
Atomization energy at 0 K (kcal/mol): -1709.458762782
Atomization energy at 298.15 K (kcal/mol): -1719.717279914
Atomization enthalpy at 298.15 K (kcal/mol): -1729.200195922
Atomization free energy at 298.15 K (kcal/mol): -1593.289904139