Molecule SMILES: N=C1CCC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.48602, 1.84125, 1.14984
Dipole moment mu (Debye): 5.6506
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1043.9238
Zero-point vibrational energy (Hartree): 0.138351
Internal energy at 0 K (Hartree): -418.04392
Internal energy at 298.15 K (Hartree): -418.036593
Enthalpy at 298.15 K (Hartree): -418.035649
Free energy at 298.15 K (Hartree): -418.075953
Heat capacity at 298.15 K (cal/mol K): 28.379
Atomization energy at 0 K (kcal/mol): -1712.3484417271
Atomization energy at 298.15 K (kcal/mol): -1722.8598449861
Atomization enthalpy at 298.15 K (kcal/mol): -1732.342760994
Atomization free energy at 298.15 K (kcal/mol): -1595.9492872811