Molecule SMILES: O=C1CCCN2CC12
Rotational constants A, B, C (GHz): 3.09886, 2.26476, 1.50808
Dipole moment mu (Debye): 2.9248
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 849.7006
Zero-point vibrational energy (Hartree): 0.144162
Internal energy at 0 K (Hartree): -363.862701
Internal energy at 298.15 K (Hartree): -363.855896
Enthalpy at 298.15 K (Hartree): -363.854951
Free energy at 298.15 K (Hartree): -363.893699
Heat capacity at 298.15 K (cal/mol K): 26.524
Atomization energy at 0 K (kcal/mol): -1651.0841105481
Atomization energy at 298.15 K (kcal/mol): -1661.923073505
Atomization enthalpy at 298.15 K (kcal/mol): -1671.405989513
Atomization free energy at 298.15 K (kcal/mol): -1536.785228725