Molecule SMILES: CC12CC(OC1=N)C=C2
Rotational constants A, B, C (GHz): 2.44235, 2.03091, 1.53127
Dipole moment mu (Debye): 2.7858
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 934.9985
Zero-point vibrational energy (Hartree): 0.149572
Internal energy at 0 K (Hartree): -401.967832
Internal energy at 298.15 K (Hartree): -401.960582
Enthalpy at 298.15 K (Hartree): -401.959638
Free energy at 298.15 K (Hartree): -401.999039
Heat capacity at 298.15 K (cal/mol K): 29.722
Atomization energy at 0 K (kcal/mol): -1813.2067082791
Atomization energy at 298.15 K (kcal/mol): -1824.655609984
Atomization enthalpy at 298.15 K (kcal/mol): -1834.731521997
Atomization free energy at 298.15 K (kcal/mol): -1689.911857432