Molecule SMILES: CC12CC3(C)N1CC23C
Rotational constants A, B, C (GHz): 2.28808, 1.67715, 1.46534
Dipole moment mu (Debye): 1.8176
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1080.5603
Zero-point vibrational energy (Hartree): 0.192418
Internal energy at 0 K (Hartree): -367.142731
Internal energy at 298.15 K (Hartree): -367.133535
Enthalpy at 298.15 K (Hartree): -367.132591
Free energy at 298.15 K (Hartree): -367.175643
Heat capacity at 298.15 K (cal/mol K): 36.086
Atomization energy at 0 K (kcal/mol): -2058.9480178051
Atomization energy at 298.15 K (kcal/mol): -2072.7306254811
Atomization enthalpy at 298.15 K (kcal/mol): -2085.178521514
Atomization free energy at 298.15 K (kcal/mol): -1910.237169931