Molecule SMILES: CCC1C2C3CN2C13
Rotational constants A, B, C (GHz): 6.05354, 1.3413, 1.33122
Dipole moment mu (Debye): 1.7513
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1013.4816
Zero-point vibrational energy (Hartree): 0.166272
Internal energy at 0 K (Hartree): -327.828334
Internal energy at 298.15 K (Hartree): -327.821212
Enthalpy at 298.15 K (Hartree): -327.820268
Free energy at 298.15 K (Hartree): -327.859745
Heat capacity at 298.15 K (cal/mol K): 27.787
Atomization energy at 0 K (kcal/mol): -1765.851741594
Atomization energy at 298.15 K (kcal/mol): -1778.2695171951
Atomization enthalpy at 298.15 K (kcal/mol): -1788.939052722
Atomization free energy at 298.15 K (kcal/mol): -1638.697082888