Molecule SMILES: CN1CC1C(O)C1CO1
Rotational constants A, B, C (GHz): 3.71189, 0.97789, 0.86713
Dipole moment mu (Debye): 2.3238
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1380.156
Zero-point vibrational energy (Hartree): 0.169605
Internal energy at 0 K (Hartree): -440.218802
Internal energy at 298.15 K (Hartree): -440.209488
Enthalpy at 298.15 K (Hartree): -440.208544
Free energy at 298.15 K (Hartree): -440.253315
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -1833.674169332
Atomization energy at 298.15 K (kcal/mol): -1845.6043704401
Atomization enthalpy at 298.15 K (kcal/mol): -1856.866274463
Atomization free energy at 298.15 K (kcal/mol): -1698.826877795