Molecule SMILES: OC1CN2CC3C1C23
Rotational constants A, B, C (GHz): 3.55022, 2.30428, 2.11779
Dipole moment mu (Debye): 1.2913
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 733.0077
Zero-point vibrational energy (Hartree): 0.144939
Internal energy at 0 K (Hartree): -363.811306
Internal energy at 298.15 K (Hartree): -363.805119
Enthalpy at 298.15 K (Hartree): -363.804175
Free energy at 298.15 K (Hartree): -363.841212
Heat capacity at 298.15 K (cal/mol K): 25.531
Atomization energy at 0 K (kcal/mol): -1618.833285493
Atomization energy at 298.15 K (kcal/mol): -1630.060049012
Atomization enthalpy at 298.15 K (kcal/mol): -1639.543592529
Atomization free energy at 298.15 K (kcal/mol): -1503.849163842