Molecule SMILES: CCCC1(C)C(C)N1C
Rotational constants A, B, C (GHz): 2.12715, 1.03122, 0.94802
Dipole moment mu (Debye): 1.2085
Isotropic polarizability alpha (Bohr^3): 93.45
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1513.9041
Zero-point vibrational energy (Hartree): 0.237926
Internal energy at 0 K (Hartree): -369.595669
Internal energy at 298.15 K (Hartree): -369.584104
Enthalpy at 298.15 K (Hartree): -369.58316
Free energy at 298.15 K (Hartree): -369.632127
Heat capacity at 298.15 K (cal/mol K): 42.502
Atomization energy at 0 K (kcal/mol): -2342.485449419
Atomization energy at 298.15 K (kcal/mol): -2358.3356992501
Atomization enthalpy at 298.15 K (kcal/mol): -2373.155579303
Atomization free energy at 298.15 K (kcal/mol): -2169.2578249151