Molecule SMILES: COC1(CC1)C1(C)CN1
Rotational constants A, B, C (GHz): 2.52225, 1.34612, 1.15573
Dipole moment mu (Debye): 2.1369
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1204.7069
Zero-point vibrational energy (Hartree): 0.19216
Internal energy at 0 K (Hartree): -404.292136
Internal energy at 298.15 K (Hartree): -404.282245
Enthalpy at 298.15 K (Hartree): -404.281301
Free energy at 298.15 K (Hartree): -404.327183
Heat capacity at 298.15 K (cal/mol K): 37.283
Atomization energy at 0 K (kcal/mol): -2016.0251471871
Atomization energy at 298.15 K (kcal/mol): -2029.3710085991
Atomization enthalpy at 298.15 K (kcal/mol): -2041.818904632
Atomization free energy at 298.15 K (kcal/mol): -1868.3980073561