Molecule SMILES: NC(=O)CC1CC=CC1
Rotational constants A, B, C (GHz): 3.64508, 0.91707, 0.89563
Dipole moment mu (Debye): 3.2452
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1387.6526
Zero-point vibrational energy (Hartree): 0.171464
Internal energy at 0 K (Hartree): -403.200559
Internal energy at 298.15 K (Hartree): -403.191243
Enthalpy at 298.15 K (Hartree): -403.190299
Free energy at 298.15 K (Hartree): -403.236384
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -1958.902375408
Atomization energy at 298.15 K (kcal/mol): -1970.831949007
Atomization enthalpy at 298.15 K (kcal/mol): -1982.09385303
Atomization free energy at 298.15 K (kcal/mol): -1825.134399351