Molecule SMILES: N=C1CC2CC2C(=O)N1
Rotational constants A, B, C (GHz): 2.40296, 1.75386, 1.1555
Dipole moment mu (Debye): 1.7481
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1053.1019
Zero-point vibrational energy (Hartree): 0.13906
Internal energy at 0 K (Hartree): -418.057278
Internal energy at 298.15 K (Hartree): -418.049893
Enthalpy at 298.15 K (Hartree): -418.048949
Free energy at 298.15 K (Hartree): -418.089247
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1720.7307069491
Atomization energy at 298.15 K (kcal/mol): -1731.2057146861
Atomization enthalpy at 298.15 K (kcal/mol): -1740.688630694
Atomization free energy at 298.15 K (kcal/mol): -1604.291391927