Molecule SMILES: CC1(C)NC1C(O)CO
Rotational constants A, B, C (GHz): 3.28382, 0.8534, 0.80763
Dipole moment mu (Debye): 1.0604
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1539.8194
Zero-point vibrational energy (Hartree): 0.192234
Internal energy at 0 K (Hartree): -441.459843
Internal energy at 298.15 K (Hartree): -441.449255
Enthalpy at 298.15 K (Hartree): -441.448311
Free energy at 298.15 K (Hartree): -441.495597
Heat capacity at 298.15 K (cal/mol K): 39.133
Atomization energy at 0 K (kcal/mol): -1984.586946287
Atomization energy at 298.15 K (kcal/mol): -1997.4948064171
Atomization enthalpy at 298.15 K (kcal/mol): -2009.94270245
Atomization free energy at 298.15 K (kcal/mol): -1837.147431647