Molecule SMILES: OC1C2C3C=CCN2C13
Rotational constants A, B, C (GHz): 4.13251, 1.43952, 1.22441
Dipole moment mu (Debye): 1.0436
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1022.6061
Zero-point vibrational energy (Hartree): 0.149597
Internal energy at 0 K (Hartree): -401.876188
Internal energy at 298.15 K (Hartree): -401.869262
Enthalpy at 298.15 K (Hartree): -401.868318
Free energy at 298.15 K (Hartree): -401.907045
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -1755.6992734831
Atomization energy at 298.15 K (kcal/mol): -1767.3514881041
Atomization enthalpy at 298.15 K (kcal/mol): -1777.427400117
Atomization free energy at 298.15 K (kcal/mol): -1632.184794486