Molecule SMILES: OC12CC3C(N3C1)C2=O
Rotational constants A, B, C (GHz): 2.66124, 2.02761, 1.60647
Dipole moment mu (Debye): 1.7644
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 864.5623
Zero-point vibrational energy (Hartree): 0.126473
Internal energy at 0 K (Hartree): -437.888223
Internal energy at 298.15 K (Hartree): -437.881579
Enthalpy at 298.15 K (Hartree): -437.880635
Free energy at 298.15 K (Hartree): -437.918892
Heat capacity at 298.15 K (cal/mol K): 27.303
Atomization energy at 0 K (kcal/mol): -1626.918111449
Atomization energy at 298.15 K (kcal/mol): -1636.969550611
Atomization enthalpy at 298.15 K (kcal/mol): -1645.859470614
Atomization free energy at 298.15 K (kcal/mol): -1516.4005988601