Molecule SMILES: CC1NC11COCC1O
Rotational constants A, B, C (GHz): 2.65328, 1.32836, 1.15664
Dipole moment mu (Debye): 0.641
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1162.9766
Zero-point vibrational energy (Hartree): 0.17138
Internal energy at 0 K (Hartree): -440.258869
Internal energy at 298.15 K (Hartree): -440.250041
Enthalpy at 298.15 K (Hartree): -440.249097
Free energy at 298.15 K (Hartree): -440.292505
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1858.816572435
Atomization energy at 298.15 K (kcal/mol): -1871.0517429171
Atomization enthalpy at 298.15 K (kcal/mol): -1882.31364694
Atomization free energy at 298.15 K (kcal/mol): -1723.418955505