Molecule SMILES: CCN1C2CC1C2(C)O
Rotational constants A, B, C (GHz): 2.77567, 1.34095, 1.08263
Dipole moment mu (Debye): 1.9669
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1217.0548
Zero-point vibrational energy (Hartree): 0.192436
Internal energy at 0 K (Hartree): -404.26054
Internal energy at 298.15 K (Hartree): -404.251082
Enthalpy at 298.15 K (Hartree): -404.250138
Free energy at 298.15 K (Hartree): -404.294681
Heat capacity at 298.15 K (cal/mol K): 36.628
Atomization energy at 0 K (kcal/mol): -1996.198372823
Atomization energy at 298.15 K (kcal/mol): -2009.8159456321
Atomization enthalpy at 298.15 K (kcal/mol): -2022.263841665
Atomization free energy at 298.15 K (kcal/mol): -1848.0027098381