Molecule SMILES: CC12CC3C(OC=N1)C23
Rotational constants A, B, C (GHz): 2.75766, 2.03656, 1.49831
Dipole moment mu (Debye): 1.95
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 918.5536
Zero-point vibrational energy (Hartree): 0.149662
Internal energy at 0 K (Hartree): -401.93375
Internal energy at 298.15 K (Hartree): -401.926813
Enthalpy at 298.15 K (Hartree): -401.925869
Free energy at 298.15 K (Hartree): -401.964582
Heat capacity at 298.15 K (cal/mol K): 28.716
Atomization energy at 0 K (kcal/mol): -1791.819946541
Atomization energy at 298.15 K (kcal/mol): -1803.465258563
Atomization enthalpy at 298.15 K (kcal/mol): -1813.541170576
Atomization free energy at 298.15 K (kcal/mol): -1668.2897798191