Molecule SMILES: O=CC12CCC1N=CO2
Rotational constants A, B, C (GHz): 2.80997, 1.64308, 1.31569
Dipole moment mu (Debye): 1.4033
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 976.0203
Zero-point vibrational energy (Hartree): 0.124728
Internal energy at 0 K (Hartree): -437.896993
Internal energy at 298.15 K (Hartree): -437.889536
Enthalpy at 298.15 K (Hartree): -437.888592
Free energy at 298.15 K (Hartree): -437.929421
Heat capacity at 298.15 K (cal/mol K): 27.834
Atomization energy at 0 K (kcal/mol): -1632.4213653791
Atomization energy at 298.15 K (kcal/mol): -1641.962639724
Atomization enthalpy at 298.15 K (kcal/mol): -1650.852559727
Atomization free energy at 298.15 K (kcal/mol): -1523.007641121