Molecule SMILES: CC1CC(C)(C)C2CN12
Rotational constants A, B, C (GHz): 2.61507, 1.36316, 1.2099
Dipole moment mu (Debye): 1.3949
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1207.7487
Zero-point vibrational energy (Hartree): 0.217789
Internal energy at 0 K (Hartree): -368.411889
Internal energy at 298.15 K (Hartree): -368.402657
Enthalpy at 298.15 K (Hartree): -368.401713
Free energy at 298.15 K (Hartree): -368.444839
Heat capacity at 298.15 K (cal/mol K): 37.191
Atomization energy at 0 K (kcal/mol): -2227.504465313
Atomization energy at 298.15 K (kcal/mol): -2243.0415881531
Atomization enthalpy at 298.15 K (kcal/mol): -2256.675476196
Atomization free energy at 298.15 K (kcal/mol): -2065.4465010091