Molecule SMILES: O=CN1C2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 3.45102, 1.3874, 1.1345
Dipole moment mu (Debye): 5.2319
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1030.4051
Zero-point vibrational energy (Hartree): 0.100462
Internal energy at 0 K (Hartree): -436.647047
Internal energy at 298.15 K (Hartree): -436.639986
Enthalpy at 298.15 K (Hartree): -436.639041
Free energy at 298.15 K (Hartree): -436.67956
Heat capacity at 298.15 K (cal/mol K): 26.331
Atomization energy at 0 K (kcal/mol): -1475.920620779
Atomization energy at 298.15 K (kcal/mol): -1483.9332832
Atomization enthalpy at 298.15 K (kcal/mol): -1491.636583684
Atomization free energy at 298.15 K (kcal/mol): -1379.931196558