Molecule SMILES: CC1(C(O)C1O)N1CC1
Rotational constants A, B, C (GHz): 2.96458, 1.14322, 1.06165
Dipole moment mu (Debye): 1.4578
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1232.8775
Zero-point vibrational energy (Hartree): 0.168715
Internal energy at 0 K (Hartree): -440.218324
Internal energy at 298.15 K (Hartree): -440.208695
Enthalpy at 298.15 K (Hartree): -440.207751
Free energy at 298.15 K (Hartree): -440.252666
Heat capacity at 298.15 K (cal/mol K): 36.264
Atomization energy at 0 K (kcal/mol): -1833.3742200301
Atomization energy at 298.15 K (kcal/mol): -1845.106755803
Atomization enthalpy at 298.15 K (kcal/mol): -1856.368659826
Atomization free energy at 298.15 K (kcal/mol): -1698.419624454