Molecule SMILES: CC1NC11CC(O)C1O
Rotational constants A, B, C (GHz): 2.42222, 1.31211, 1.19001
Dipole moment mu (Debye): 1.3121
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1166.9438
Zero-point vibrational energy (Hartree): 0.169824
Internal energy at 0 K (Hartree): -440.244803
Internal energy at 298.15 K (Hartree): -440.23542
Enthalpy at 298.15 K (Hartree): -440.234476
Free energy at 298.15 K (Hartree): -440.278831
Heat capacity at 298.15 K (cal/mol K): 35.446
Atomization energy at 0 K (kcal/mol): -1849.990030841
Atomization energy at 298.15 K (kcal/mol): -1861.876933828
Atomization enthalpy at 298.15 K (kcal/mol): -1873.138837851
Atomization free energy at 298.15 K (kcal/mol): -1714.8383974391