Molecule SMILES: CCCN1C(C)C1C
Rotational constants A, B, C (GHz): 3.24481, 1.14742, 1.02566
Dipole moment mu (Debye): 1.2245
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1308.9438
Zero-point vibrational energy (Hartree): 0.210123
Internal energy at 0 K (Hartree): -330.306524
Internal energy at 298.15 K (Hartree): -330.296372
Enthalpy at 298.15 K (Hartree): -330.295428
Free energy at 298.15 K (Hartree): -330.341741
Heat capacity at 298.15 K (cal/mol K): 36.57
Atomization energy at 0 K (kcal/mol): -2065.235030476
Atomization energy at 298.15 K (kcal/mol): -2079.3056647831
Atomization enthalpy at 298.15 K (kcal/mol): -2092.34718433
Atomization free energy at 298.15 K (kcal/mol): -1913.72674748