Molecule SMILES: CN1C2CC1C2(C)O
Rotational constants A, B, C (GHz): 3.12984, 2.18729, 1.53767
Dipole moment mu (Debye): 2.0692
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 882.2818
Zero-point vibrational energy (Hartree): 0.163862
Internal energy at 0 K (Hartree): -364.970689
Internal energy at 298.15 K (Hartree): -364.962498
Enthalpy at 298.15 K (Hartree): -364.961554
Free energy at 298.15 K (Hartree): -365.002761
Heat capacity at 298.15 K (cal/mol K): 31.843
Atomization energy at 0 K (kcal/mol): -1718.504932526
Atomization energy at 298.15 K (kcal/mol): -1730.251273497
Atomization enthalpy at 298.15 K (kcal/mol): -1740.920809024
Atomization free energy at 298.15 K (kcal/mol): -1591.509033597