Molecule SMILES: O=C1CC2C=CCCN12
Rotational constants A, B, C (GHz): 2.76247, 1.66651, 1.24155
Dipole moment mu (Debye): 3.5396
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1031.5055
Zero-point vibrational energy (Hartree): 0.150501
Internal energy at 0 K (Hartree): -401.986754
Internal energy at 298.15 K (Hartree): -401.979415
Enthalpy at 298.15 K (Hartree): -401.978471
Free energy at 298.15 K (Hartree): -402.01869
Heat capacity at 298.15 K (cal/mol K): 28.741
Atomization energy at 0 K (kcal/mol): -1825.0804335771
Atomization energy at 298.15 K (kcal/mol): -1836.4734869811
Atomization enthalpy at 298.15 K (kcal/mol): -1846.549398994
Atomization free energy at 298.15 K (kcal/mol): -1702.2430367911