Molecule SMILES: CC1(C2CN2)C(O)C1O
Rotational constants A, B, C (GHz): 2.71637, 1.13198, 1.12266
Dipole moment mu (Debye): 1.6111
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1220.5432
Zero-point vibrational energy (Hartree): 0.169417
Internal energy at 0 K (Hartree): -440.224842
Internal energy at 298.15 K (Hartree): -440.215118
Enthalpy at 298.15 K (Hartree): -440.214174
Free energy at 298.15 K (Hartree): -440.259451
Heat capacity at 298.15 K (cal/mol K): 36.195
Atomization energy at 0 K (kcal/mol): -1837.4643236921
Atomization energy at 298.15 K (kcal/mol): -1849.1372461101
Atomization enthalpy at 298.15 K (kcal/mol): -1860.3991501331
Atomization free energy at 298.15 K (kcal/mol): -1702.677273019