Molecule SMILES: O=CC1C2CCCCN12
Rotational constants A, B, C (GHz): 2.38649, 1.55925, 1.48526
Dipole moment mu (Debye): 1.5227
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1034.7048
Zero-point vibrational energy (Hartree): 0.172896
Internal energy at 0 K (Hartree): -403.140301
Internal energy at 298.15 K (Hartree): -403.132281
Enthalpy at 298.15 K (Hartree): -403.131337
Free energy at 298.15 K (Hartree): -403.172726
Heat capacity at 298.15 K (cal/mol K): 31.145
Atomization energy at 0 K (kcal/mol): -1921.0899380861
Atomization energy at 298.15 K (kcal/mol): -1933.8327633491
Atomization enthalpy at 298.15 K (kcal/mol): -1945.094667372
Atomization free energy at 298.15 K (kcal/mol): -1785.1884314291