Molecule SMILES: OC12CC3C1C2N3C=O
Rotational constants A, B, C (GHz): 3.8997, 1.22701, 1.21081
Dipole moment mu (Debye): 3.1136
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1051.8977
Zero-point vibrational energy (Hartree): 0.12413
Internal energy at 0 K (Hartree): -437.832262
Internal energy at 298.15 K (Hartree): -437.824862
Enthalpy at 298.15 K (Hartree): -437.823918
Free energy at 298.15 K (Hartree): -437.864136
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1591.8020803001
Atomization energy at 298.15 K (kcal/mol): -1601.3791226581
Atomization enthalpy at 298.15 K (kcal/mol): -1610.269042661
Atomization free energy at 298.15 K (kcal/mol): -1482.040716056