Molecule SMILES: CC12CC3C(C13)C(=N)O2
Rotational constants A, B, C (GHz): 2.85096, 1.78478, 1.376
Dipole moment mu (Debye): 3.4818
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 978.9052
Zero-point vibrational energy (Hartree): 0.149119
Internal energy at 0 K (Hartree): -401.947988
Internal energy at 298.15 K (Hartree): -401.940802
Enthalpy at 298.15 K (Hartree): -401.939858
Free energy at 298.15 K (Hartree): -401.979202
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1800.7544196831
Atomization energy at 298.15 K (kcal/mol): -1812.2434819641
Atomization enthalpy at 298.15 K (kcal/mol): -1822.319393977
Atomization free energy at 298.15 K (kcal/mol): -1677.4639613991