Molecule SMILES: O=CCCC1C2CCN12
Rotational constants A, B, C (GHz): 4.0286, 0.78651, 0.74929
Dipole moment mu (Debye): 2.8442
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1553.1379
Zero-point vibrational energy (Hartree): 0.170438
Internal energy at 0 K (Hartree): -403.106024
Internal energy at 298.15 K (Hartree): -403.097123
Enthalpy at 298.15 K (Hartree): -403.096179
Free energy at 298.15 K (Hartree): -403.141175
Heat capacity at 298.15 K (cal/mol K): 32.354
Atomization energy at 0 K (kcal/mol): -1899.5808120931
Atomization energy at 298.15 K (kcal/mol): -1911.770801927
Atomization enthalpy at 298.15 K (kcal/mol): -1923.03270595
Atomization free energy at 298.15 K (kcal/mol): -1765.3898949701