Molecule SMILES: CC1=CCCC2(C)NC12
Rotational constants A, B, C (GHz): 2.51477, 1.47617, 1.10681
Dipole moment mu (Debye): 1.5047
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1210.11
Zero-point vibrational energy (Hartree): 0.195287
Internal energy at 0 K (Hartree): -367.220019
Internal energy at 298.15 K (Hartree): -367.21121
Enthalpy at 298.15 K (Hartree): -367.210265
Free energy at 298.15 K (Hartree): -367.252788
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -2107.446933397
Atomization energy at 298.15 K (kcal/mol): -2121.4723870561
Atomization enthalpy at 298.15 K (kcal/mol): -2133.91965558
Atomization free energy at 298.15 K (kcal/mol): -1958.6463517361