Molecule SMILES: CN1CC1C1(C)CC1O
Rotational constants A, B, C (GHz): 2.50172, 1.18383, 1.11403
Dipole moment mu (Debye): 2.1691
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1258.682
Zero-point vibrational energy (Hartree): 0.192347
Internal energy at 0 K (Hartree): -404.291788
Internal energy at 298.15 K (Hartree): -404.281876
Enthalpy at 298.15 K (Hartree): -404.280932
Free energy at 298.15 K (Hartree): -404.326128
Heat capacity at 298.15 K (cal/mol K): 37.691
Atomization energy at 0 K (kcal/mol): -2015.806774055
Atomization energy at 298.15 K (kcal/mol): -2029.1394577781
Atomization enthalpy at 298.15 K (kcal/mol): -2041.587353811
Atomization free energy at 298.15 K (kcal/mol): -1867.735985361