Molecule SMILES: CN1C2C3C(O)C1C23O
Rotational constants A, B, C (GHz): 2.6974, 1.62915, 1.25184
Dipole moment mu (Debye): 1.2652
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1032.4262
Zero-point vibrational energy (Hartree): 0.146759
Internal energy at 0 K (Hartree): -438.996714
Internal energy at 298.15 K (Hartree): -438.988472
Enthalpy at 298.15 K (Hartree): -438.987528
Free energy at 298.15 K (Hartree): -439.02887
Heat capacity at 298.15 K (cal/mol K): 32.493
Atomization energy at 0 K (kcal/mol): -1694.654570454
Atomization energy at 298.15 K (kcal/mol): -1705.480355722
Atomization enthalpy at 298.15 K (kcal/mol): -1715.556267735
Atomization free energy at 298.15 K (kcal/mol): -1571.699201976