Molecule SMILES: OC1CCN2CC12
Rotational constants A, B, C (GHz): 4.46637, 2.75276, 2.0582
Dipole moment mu (Debye): 2.126
Isotropic polarizability alpha (Bohr^3): 59.36
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 663.8025
Zero-point vibrational energy (Hartree): 0.138851
Internal energy at 0 K (Hartree): -325.75123
Internal energy at 298.15 K (Hartree): -325.744991
Enthalpy at 298.15 K (Hartree): -325.744047
Free energy at 298.15 K (Hartree): -325.781041
Heat capacity at 298.15 K (cal/mol K): 24.329
Atomization energy at 0 K (kcal/mol): -1484.9831057571
Atomization energy at 298.15 K (kcal/mol): -1495.288058555
Atomization enthalpy at 298.15 K (kcal/mol): -1504.179233576
Atomization free energy at 298.15 K (kcal/mol): -1379.066489156