Molecule SMILES: CN1CC(C)(O)C1CO
Rotational constants A, B, C (GHz): 2.12715, 1.37373, 1.02374
Dipole moment mu (Debye): 3.1619
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1276.3498
Zero-point vibrational energy (Hartree): 0.192001
Internal energy at 0 K (Hartree): -441.454846
Internal energy at 298.15 K (Hartree): -441.444467
Enthalpy at 298.15 K (Hartree): -441.443523
Free energy at 298.15 K (Hartree): -441.490067
Heat capacity at 298.15 K (cal/mol K): 38.588
Atomization energy at 0 K (kcal/mol): -1981.451283814
Atomization energy at 298.15 K (kcal/mol): -1994.490293325
Atomization enthalpy at 298.15 K (kcal/mol): -2006.938189358
Atomization free energy at 298.15 K (kcal/mol): -1833.677306877