Molecule SMILES: CCC12C3CC3N1C2C
Rotational constants A, B, C (GHz): 2.62233, 1.4665, 1.14745
Dipole moment mu (Debye): 1.4489
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1188.278
Zero-point vibrational energy (Hartree): 0.193594
Internal energy at 0 K (Hartree): -367.123534
Internal energy at 298.15 K (Hartree): -367.114462
Enthalpy at 298.15 K (Hartree): -367.113518
Free energy at 298.15 K (Hartree): -367.157065
Heat capacity at 298.15 K (cal/mol K): 35.332
Atomization energy at 0 K (kcal/mol): -2046.9017275321
Atomization energy at 298.15 K (kcal/mol): -2060.7621463241
Atomization enthalpy at 298.15 K (kcal/mol): -2073.210042357
Atomization free energy at 298.15 K (kcal/mol): -1898.5793077291