Molecule SMILES: O=C1C=CCC2CCN12
Rotational constants A, B, C (GHz): 2.38579, 1.97414, 1.1507
Dipole moment mu (Debye): 4.3969
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1049.5982
Zero-point vibrational energy (Hartree): 0.150586
Internal energy at 0 K (Hartree): -401.980027
Internal energy at 298.15 K (Hartree): -401.972622
Enthalpy at 298.15 K (Hartree): -401.971677
Free energy at 298.15 K (Hartree): -402.012003
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1820.8591805341
Atomization energy at 298.15 K (kcal/mol): -1832.210818344
Atomization enthalpy at 298.15 K (kcal/mol): -1842.286102848
Atomization free energy at 298.15 K (kcal/mol): -1698.046884108