Molecule SMILES: O=C1C=CCCN2CC12
Rotational constants A, B, C (GHz): 2.41242, 1.77163, 1.20065
Dipole moment mu (Debye): 3.8638
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1049.383
Zero-point vibrational energy (Hartree): 0.149769
Internal energy at 0 K (Hartree): -401.943498
Internal energy at 298.15 K (Hartree): -401.936012
Enthalpy at 298.15 K (Hartree): -401.935068
Free energy at 298.15 K (Hartree): -401.975435
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1797.936904273
Atomization energy at 298.15 K (kcal/mol): -1809.237713854
Atomization enthalpy at 298.15 K (kcal/mol): -1819.313625867
Atomization free energy at 298.15 K (kcal/mol): -1675.100134996