Molecule SMILES: CC1C2NC2C1(O)C=O
Rotational constants A, B, C (GHz): 2.68275, 1.40588, 1.23739
Dipole moment mu (Debye): 3.4111
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1080.977
Zero-point vibrational energy (Hartree): 0.14628
Internal energy at 0 K (Hartree): -439.046151
Internal energy at 298.15 K (Hartree): -439.037567
Enthalpy at 298.15 K (Hartree): -439.036623
Free energy at 298.15 K (Hartree): -439.079162
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1725.6767328871
Atomization energy at 298.15 K (kcal/mol): -1736.2879100771
Atomization enthalpy at 298.15 K (kcal/mol): -1746.36382209
Atomization free energy at 298.15 K (kcal/mol): -1603.257884604