Molecule SMILES: O=C1C=CC2CCCN12
Rotational constants A, B, C (GHz): 2.69701, 1.84423, 1.2508
Dipole moment mu (Debye): 4.1491
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1006.5632
Zero-point vibrational energy (Hartree): 0.151524
Internal energy at 0 K (Hartree): -402.007568
Internal energy at 298.15 K (Hartree): -402.000471
Enthalpy at 298.15 K (Hartree): -401.999527
Free energy at 298.15 K (Hartree): -402.039282
Heat capacity at 298.15 K (cal/mol K): 27.9
Atomization energy at 0 K (kcal/mol): -1838.1414059031
Atomization energy at 298.15 K (kcal/mol): -1849.6863164851
Atomization enthalpy at 298.15 K (kcal/mol): -1859.762228498
Atomization free energy at 298.15 K (kcal/mol): -1715.164702119