Molecule SMILES: CCCC1C(C)N1C
Rotational constants A, B, C (GHz): 3.33782, 1.10348, 0.99742
Dipole moment mu (Debye): 1.3558
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1331.3844
Zero-point vibrational energy (Hartree): 0.210321
Internal energy at 0 K (Hartree): -330.303491
Internal energy at 298.15 K (Hartree): -330.293353
Enthalpy at 298.15 K (Hartree): -330.292409
Free energy at 298.15 K (Hartree): -330.338718
Heat capacity at 298.15 K (cal/mol K): 36.446
Atomization energy at 0 K (kcal/mol): -2063.3317956791
Atomization energy at 298.15 K (kcal/mol): -2077.4112151121
Atomization enthalpy at 298.15 K (kcal/mol): -2090.452734659
Atomization free energy at 298.15 K (kcal/mol): -1911.829787773