Molecule SMILES: O=C1CN2CCC2C=C1
Rotational constants A, B, C (GHz): 3.24565, 1.46716, 1.19203
Dipole moment mu (Debye): 3.4173
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 1056.6661
Zero-point vibrational energy (Hartree): 0.149775
Internal energy at 0 K (Hartree): -401.954617
Internal energy at 298.15 K (Hartree): -401.947242
Enthalpy at 298.15 K (Hartree): -401.946298
Free energy at 298.15 K (Hartree): -401.986643
Heat capacity at 298.15 K (cal/mol K): 28.828
Atomization energy at 0 K (kcal/mol): -1804.914176844
Atomization energy at 298.15 K (kcal/mol): -1816.2846399241
Atomization enthalpy at 298.15 K (kcal/mol): -1826.360551937
Atomization free energy at 298.15 K (kcal/mol): -1682.133255868