Molecule SMILES: CC12CC3N1C2C31CC1
Rotational constants A, B, C (GHz): 3.89268, 1.30245, 1.24815
Dipole moment mu (Debye): 1.6396
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1108.5398
Zero-point vibrational energy (Hartree): 0.171544
Internal energy at 0 K (Hartree): -365.944572
Internal energy at 298.15 K (Hartree): -365.936821
Enthalpy at 298.15 K (Hartree): -365.935877
Free energy at 298.15 K (Hartree): -365.976328
Heat capacity at 298.15 K (cal/mol K): 31.44
Atomization energy at 0 K (kcal/mol): -1934.944081788
Atomization energy at 298.15 K (kcal/mol): -1947.8563344811
Atomization enthalpy at 298.15 K (kcal/mol): -1959.118238504
Atomization free energy at 298.15 K (kcal/mol): -1798.8787952821