Molecule SMILES: O=C1CC2(CCC=C2)N1
Rotational constants A, B, C (GHz): 4.69868, 1.04901, 1.00064
Dipole moment mu (Debye): 4.1336
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1214.9897
Zero-point vibrational energy (Hartree): 0.148836
Internal energy at 0 K (Hartree): -401.988053
Internal energy at 298.15 K (Hartree): -401.980209
Enthalpy at 298.15 K (Hartree): -401.979265
Free energy at 298.15 K (Hartree): -402.020912
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1825.895567768
Atomization energy at 298.15 K (kcal/mol): -1836.9717291271
Atomization enthalpy at 298.15 K (kcal/mol): -1847.04764114
Atomization free energy at 298.15 K (kcal/mol): -1703.637361789