Molecule SMILES: CC12NC3C1C(O)C23O
Rotational constants A, B, C (GHz): 2.19793, 1.72062, 1.53047
Dipole moment mu (Debye): 1.5005
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 986.5208
Zero-point vibrational energy (Hartree): 0.1462
Internal energy at 0 K (Hartree): -438.988504
Internal energy at 298.15 K (Hartree): -438.979815
Enthalpy at 298.15 K (Hartree): -438.97887
Free energy at 298.15 K (Hartree): -439.021375
Heat capacity at 298.15 K (cal/mol K): 33.155
Atomization energy at 0 K (kcal/mol): -1689.502721564
Atomization energy at 298.15 K (kcal/mol): -1700.048010309
Atomization enthalpy at 298.15 K (kcal/mol): -1710.123294813
Atomization free energy at 298.15 K (kcal/mol): -1566.996022021