Molecule SMILES: CC1=CCN2CC1(O)C2
Rotational constants A, B, C (GHz): 2.44074, 1.88005, 1.2791
Dipole moment mu (Debye): 2.1032
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1039.0084
Zero-point vibrational energy (Hartree): 0.17167
Internal energy at 0 K (Hartree): -403.122928
Internal energy at 298.15 K (Hartree): -403.114815
Enthalpy at 298.15 K (Hartree): -403.11387
Free energy at 298.15 K (Hartree): -403.154862
Heat capacity at 298.15 K (cal/mol K): 32.895
Atomization energy at 0 K (kcal/mol): -1910.188224229
Atomization energy at 298.15 K (kcal/mol): -1922.8726911551
Atomization enthalpy at 298.15 K (kcal/mol): -1934.133967669
Atomization free energy at 298.15 K (kcal/mol): -1773.978610653