Molecule SMILES: COC=NC(C)CCO
Rotational constants A, B, C (GHz): 2.72864, 0.68131, 0.57376
Dipole moment mu (Debye): 4.1723
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1971.9708
Zero-point vibrational energy (Hartree): 0.191034
Internal energy at 0 K (Hartree): -441.472061
Internal energy at 298.15 K (Hartree): -441.460559
Enthalpy at 298.15 K (Hartree): -441.459615
Free energy at 298.15 K (Hartree): -441.510352
Heat capacity at 298.15 K (cal/mol K): 39.358
Atomization energy at 0 K (kcal/mol): -1992.253851249
Atomization energy at 298.15 K (kcal/mol): -2004.5881681531
Atomization enthalpy at 298.15 K (kcal/mol): -2017.036064186
Atomization free energy at 298.15 K (kcal/mol): -1846.4063269421