Molecule SMILES: O=CCN1CC2CCC12
Rotational constants A, B, C (GHz): 4.51939, 0.87029, 0.81844
Dipole moment mu (Debye): 3.0792
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1439.8364
Zero-point vibrational energy (Hartree): 0.170181
Internal energy at 0 K (Hartree): -403.11018
Internal energy at 298.15 K (Hartree): -403.101531
Enthalpy at 298.15 K (Hartree): -403.100587
Free energy at 298.15 K (Hartree): -403.144679
Heat capacity at 298.15 K (cal/mol K): 31.821
Atomization energy at 0 K (kcal/mol): -1902.188739497
Atomization energy at 298.15 K (kcal/mol): -1914.536861599
Atomization enthalpy at 298.15 K (kcal/mol): -1925.798765622
Atomization free energy at 298.15 K (kcal/mol): -1767.588686506