Molecule SMILES: O=CCCN1C2CCC12
Rotational constants A, B, C (GHz): 4.13409, 0.77964, 0.74964
Dipole moment mu (Debye): 2.7875
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1559.9721
Zero-point vibrational energy (Hartree): 0.170124
Internal energy at 0 K (Hartree): -403.105069
Internal energy at 298.15 K (Hartree): -403.096223
Enthalpy at 298.15 K (Hartree): -403.095279
Free energy at 298.15 K (Hartree): -403.140048
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1898.981540998
Atomization energy at 298.15 K (kcal/mol): -1911.206043827
Atomization enthalpy at 298.15 K (kcal/mol): -1922.46794785
Atomization free energy at 298.15 K (kcal/mol): -1764.682692327