Molecule SMILES: CC1OC2(CC12)C1CN1
Rotational constants A, B, C (GHz): 3.6766, 1.15861, 1.0352
Dipole moment mu (Debye): 2.6576
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1232.417
Zero-point vibrational energy (Hartree): 0.170994
Internal energy at 0 K (Hartree): -403.082639
Internal energy at 298.15 K (Hartree): -403.074166
Enthalpy at 298.15 K (Hartree): -403.073222
Free energy at 298.15 K (Hartree): -403.115869
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1884.906514128
Atomization energy at 298.15 K (kcal/mol): -1897.365077814
Atomization enthalpy at 298.15 K (kcal/mol): -1908.626981837
Atomization free energy at 298.15 K (kcal/mol): -1749.510152216