Molecule SMILES: CC1N2CCC12CCO
Rotational constants A, B, C (GHz): 3.44356, 0.92387, 0.83804
Dipole moment mu (Debye): 1.7228
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1469.2624
Zero-point vibrational energy (Hartree): 0.193756
Internal energy at 0 K (Hartree): -404.300827
Internal energy at 298.15 K (Hartree): -404.291123
Enthalpy at 298.15 K (Hartree): -404.290179
Free energy at 298.15 K (Hartree): -404.335756
Heat capacity at 298.15 K (cal/mol K): 36.123
Atomization energy at 0 K (kcal/mol): -2021.4788279061
Atomization energy at 298.15 K (kcal/mol): -2034.9420335011
Atomization enthalpy at 298.15 K (kcal/mol): -2047.389929534
Atomization free energy at 298.15 K (kcal/mol): -1873.777642013