Molecule SMILES: CN1C2CC(O)C=CC12
Rotational constants A, B, C (GHz): 2.87537, 1.32173, 1.18455
Dipole moment mu (Debye): 1.9627
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1135.2912
Zero-point vibrational energy (Hartree): 0.171901
Internal energy at 0 K (Hartree): -403.11917
Internal energy at 298.15 K (Hartree): -403.110744
Enthalpy at 298.15 K (Hartree): -403.1098
Free energy at 298.15 K (Hartree): -403.151984
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1907.830045407
Atomization energy at 298.15 K (kcal/mol): -1920.3181020161
Atomization enthalpy at 298.15 K (kcal/mol): -1931.580006039
Atomization free energy at 298.15 K (kcal/mol): -1772.1726397511