Molecule SMILES: CC1=NC(CO)CCO1
Rotational constants A, B, C (GHz): 2.5232, 1.27338, 0.89207
Dipole moment mu (Debye): 3.037
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1316.7216
Zero-point vibrational energy (Hartree): 0.171822
Internal energy at 0 K (Hartree): -440.31138
Internal energy at 298.15 K (Hartree): -440.302401
Enthalpy at 298.15 K (Hartree): -440.301457
Free energy at 298.15 K (Hartree): -440.345239
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1891.767697534
Atomization energy at 298.15 K (kcal/mol): -1903.908114157
Atomization enthalpy at 298.15 K (kcal/mol): -1915.17001818
Atomization free energy at 298.15 K (kcal/mol): -1756.510015111