Molecule SMILES: CC1C2N1C1C(O)C21O
Rotational constants A, B, C (GHz): 2.60848, 1.43373, 1.14947
Dipole moment mu (Debye): 2.0297
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1124.5073
Zero-point vibrational energy (Hartree): 0.145354
Internal energy at 0 K (Hartree): -438.980142
Internal energy at 298.15 K (Hartree): -438.971388
Enthalpy at 298.15 K (Hartree): -438.970444
Free energy at 298.15 K (Hartree): -439.012863
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -1684.255491306
Atomization energy at 298.15 K (kcal/mol): -1694.759991966
Atomization enthalpy at 298.15 K (kcal/mol): -1704.835903979
Atomization free energy at 298.15 K (kcal/mol): -1561.654665413