Molecule SMILES: CN1C2CC11COCC21
Rotational constants A, B, C (GHz): 3.56693, 1.44238, 1.26292
Dipole moment mu (Debye): 1.569
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1060.6837
Zero-point vibrational energy (Hartree): 0.172342
Internal energy at 0 K (Hartree): -403.0387
Internal energy at 298.15 K (Hartree): -403.031118
Enthalpy at 298.15 K (Hartree): -403.030174
Free energy at 298.15 K (Hartree): -403.070528
Heat capacity at 298.15 K (cal/mol K): 30.511
Atomization energy at 0 K (kcal/mol): -1857.334396177
Atomization energy at 298.15 K (kcal/mol): -1870.3520703821
Atomization enthalpy at 298.15 K (kcal/mol): -1881.613974405
Atomization free energy at 298.15 K (kcal/mol): -1721.0582666471