Molecule SMILES: CC12C3CC(C13)C2=NO
Rotational constants A, B, C (GHz): 2.63845, 1.58751, 1.1418
Dipole moment mu (Debye): 1.4853
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1095.6355
Zero-point vibrational energy (Hartree): 0.147195
Internal energy at 0 K (Hartree): -401.858177
Internal energy at 298.15 K (Hartree): -401.850081
Enthalpy at 298.15 K (Hartree): -401.849137
Free energy at 298.15 K (Hartree): -401.890512
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1744.3972088841
Atomization energy at 298.15 K (kcal/mol): -1755.3152379751
Atomization enthalpy at 298.15 K (kcal/mol): -1765.391149988
Atomization free energy at 298.15 K (kcal/mol): -1621.8101881891