Molecule SMILES: CCCC1(C)CN2CC12
Rotational constants A, B, C (GHz): 2.96283, 0.99838, 0.89244
Dipole moment mu (Debye): 1.6982
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1460.1235
Zero-point vibrational energy (Hartree): 0.217126
Internal energy at 0 K (Hartree): -368.374413
Internal energy at 298.15 K (Hartree): -368.364755
Enthalpy at 298.15 K (Hartree): -368.363811
Free energy at 298.15 K (Hartree): -368.4088
Heat capacity at 298.15 K (cal/mol K): 37.201
Atomization energy at 0 K (kcal/mol): -2203.9879380291
Atomization energy at 298.15 K (kcal/mol): -2219.2577420351
Atomization enthalpy at 298.15 K (kcal/mol): -2232.891630078
Atomization free energy at 298.15 K (kcal/mol): -2042.8317041581