Molecule SMILES: CC12CC1N=C(O2)C=O
Rotational constants A, B, C (GHz): 4.17839, 1.14695, 1.00058
Dipole moment mu (Debye): 4.4131
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1179.2083
Zero-point vibrational energy (Hartree): 0.123115
Internal energy at 0 K (Hartree): -437.890859
Internal energy at 298.15 K (Hartree): -437.882849
Enthalpy at 298.15 K (Hartree): -437.881905
Free energy at 298.15 K (Hartree): -437.923507
Heat capacity at 298.15 K (cal/mol K): 29.746
Atomization energy at 0 K (kcal/mol): -1628.572225173
Atomization energy at 298.15 K (kcal/mol): -1637.7664870411
Atomization enthalpy at 298.15 K (kcal/mol): -1646.6564070441
Atomization free energy at 298.15 K (kcal/mol): -1519.296552895