Molecule SMILES: CC1(CO1)C1C2CCN12
Rotational constants A, B, C (GHz): 2.93916, 1.44557, 1.29755
Dipole moment mu (Debye): 1.5652
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1077.0498
Zero-point vibrational energy (Hartree): 0.170775
Internal energy at 0 K (Hartree): -403.07677
Internal energy at 298.15 K (Hartree): -403.06841
Enthalpy at 298.15 K (Hartree): -403.067466
Free energy at 298.15 K (Hartree): -403.109683
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1881.2236638071
Atomization energy at 298.15 K (kcal/mol): -1893.75313601
Atomization enthalpy at 298.15 K (kcal/mol): -1905.015040033
Atomization free energy at 298.15 K (kcal/mol): -1745.628381542