Molecule SMILES: CN1CC1CC1(O)CC1
Rotational constants A, B, C (GHz): 3.34715, 1.01358, 0.89354
Dipole moment mu (Debye): 1.3954
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1393.736
Zero-point vibrational energy (Hartree): 0.192961
Internal energy at 0 K (Hartree): -404.296841
Internal energy at 298.15 K (Hartree): -404.287284
Enthalpy at 298.15 K (Hartree): -404.28634
Free energy at 298.15 K (Hartree): -404.331077
Heat capacity at 298.15 K (cal/mol K): 36.788
Atomization energy at 0 K (kcal/mol): -2018.977577032
Atomization energy at 298.15 K (kcal/mol): -2032.5330264501
Atomization enthalpy at 298.15 K (kcal/mol): -2044.980922483
Atomization free energy at 298.15 K (kcal/mol): -1870.841527402