Molecule SMILES: CC1NC1C1(O)CC1O
Rotational constants A, B, C (GHz): 2.86457, 1.15307, 1.04342
Dipole moment mu (Debye): 2.246
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1248.753
Zero-point vibrational energy (Hartree): 0.169623
Internal energy at 0 K (Hartree): -440.237843
Internal energy at 298.15 K (Hartree): -440.228506
Enthalpy at 298.15 K (Hartree): -440.227562
Free energy at 298.15 K (Hartree): -440.27164
Heat capacity at 298.15 K (cal/mol K): 36.015
Atomization energy at 0 K (kcal/mol): -1845.622568201
Atomization energy at 298.15 K (kcal/mol): -1857.538336602
Atomization enthalpy at 298.15 K (kcal/mol): -1868.800240625
Atomization free energy at 298.15 K (kcal/mol): -1710.32598022