Molecule SMILES: CC1NC1C(O)CCO
Rotational constants A, B, C (GHz): 3.39181, 0.73755, 0.67311
Dipole moment mu (Debye): 1.4137
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1738.4509
Zero-point vibrational energy (Hartree): 0.192259
Internal energy at 0 K (Hartree): -441.450115
Internal energy at 298.15 K (Hartree): -441.439206
Enthalpy at 298.15 K (Hartree): -441.438261
Free energy at 298.15 K (Hartree): -441.486982
Heat capacity at 298.15 K (cal/mol K): 38.875
Atomization energy at 0 K (kcal/mol): -1978.482538735
Atomization energy at 298.15 K (kcal/mol): -1991.1889684761
Atomization enthalpy at 298.15 K (kcal/mol): -2003.636237
Atomization free energy at 298.15 K (kcal/mol): -1831.741441612