Molecule SMILES: CC1(COC2CC2)CN1
Rotational constants A, B, C (GHz): 3.84649, 0.81863, 0.75855
Dipole moment mu (Debye): 1.4552
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1602.7345
Zero-point vibrational energy (Hartree): 0.192942
Internal energy at 0 K (Hartree): -404.297859
Internal energy at 298.15 K (Hartree): -404.288134
Enthalpy at 298.15 K (Hartree): -404.28719
Free energy at 298.15 K (Hartree): -404.333432
Heat capacity at 298.15 K (cal/mol K): 36.098
Atomization energy at 0 K (kcal/mol): -2019.6163811941
Atomization energy at 298.15 K (kcal/mol): -2033.0664091001
Atomization enthalpy at 298.15 K (kcal/mol): -2045.514305133
Atomization free energy at 298.15 K (kcal/mol): -1872.319311097