Molecule SMILES: CC1NC1(C)C(O)CO
Rotational constants A, B, C (GHz): 2.68752, 1.00602, 0.92739
Dipole moment mu (Debye): 2.1017
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1402.2266
Zero-point vibrational energy (Hartree): 0.192475
Internal energy at 0 K (Hartree): -441.454905
Internal energy at 298.15 K (Hartree): -441.444386
Enthalpy at 298.15 K (Hartree): -441.443442
Free energy at 298.15 K (Hartree): -441.490153
Heat capacity at 298.15 K (cal/mol K): 39.154
Atomization energy at 0 K (kcal/mol): -1981.488306845
Atomization energy at 298.15 K (kcal/mol): -1994.4394650961
Atomization enthalpy at 298.15 K (kcal/mol): -2006.887361129
Atomization free energy at 298.15 K (kcal/mol): -1833.7312726511