Molecule SMILES: CC12NC1(CC2O)C=O
Rotational constants A, B, C (GHz): 3.03697, 1.32029, 1.10283
Dipole moment mu (Debye): 1.3258
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1125.4436
Zero-point vibrational energy (Hartree): 0.146596
Internal energy at 0 K (Hartree): -439.060769
Internal energy at 298.15 K (Hartree): -439.052057
Enthalpy at 298.15 K (Hartree): -439.051113
Free energy at 298.15 K (Hartree): -439.093874
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1734.849659449
Atomization energy at 298.15 K (kcal/mol): -1745.380515487
Atomization enthalpy at 298.15 K (kcal/mol): -1755.4564275
Atomization free energy at 298.15 K (kcal/mol): -1612.4897970121