Molecule SMILES: NC(=O)NC1CC=CC1
Rotational constants A, B, C (GHz): 3.80142, 0.92911, 0.90291
Dipole moment mu (Debye): 3.3352
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1363.3656
Zero-point vibrational energy (Hartree): 0.161048
Internal energy at 0 K (Hartree): -419.261648
Internal energy at 298.15 K (Hartree): -419.252864
Enthalpy at 298.15 K (Hartree): -419.251919
Free energy at 298.15 K (Hartree): -419.296587
Heat capacity at 298.15 K (cal/mol K): 32.978
Atomization energy at 0 K (kcal/mol): -1848.632101365
Atomization energy at 298.15 K (kcal/mol): -1860.006329499
Atomization enthalpy at 298.15 K (kcal/mol): -1870.674610008
Atomization free energy at 298.15 K (kcal/mol): -1720.685526301