Molecule SMILES: CC1(CC(O)CO)CN1
Rotational constants A, B, C (GHz): 3.34371, 0.84532, 0.75602
Dipole moment mu (Debye): 3.4697
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1569.4957
Zero-point vibrational energy (Hartree): 0.193065
Internal energy at 0 K (Hartree): -441.4549
Internal energy at 298.15 K (Hartree): -441.444713
Enthalpy at 298.15 K (Hartree): -441.443768
Free energy at 298.15 K (Hartree): -441.490341
Heat capacity at 298.15 K (cal/mol K): 38.163
Atomization energy at 0 K (kcal/mol): -1981.4851693001
Atomization energy at 298.15 K (kcal/mol): -1994.644660539
Atomization enthalpy at 298.15 K (kcal/mol): -2007.091929063
Atomization free energy at 298.15 K (kcal/mol): -1833.849244343