Molecule SMILES: CCC12C(C)C1N1CC21
Rotational constants A, B, C (GHz): 2.32672, 1.43983, 1.17888
Dipole moment mu (Debye): 1.7277
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1199.4042
Zero-point vibrational energy (Hartree): 0.193692
Internal energy at 0 K (Hartree): -367.122886
Internal energy at 298.15 K (Hartree): -367.113801
Enthalpy at 298.15 K (Hartree): -367.112857
Free energy at 298.15 K (Hartree): -367.156529
Heat capacity at 298.15 K (cal/mol K): 35.126
Atomization energy at 0 K (kcal/mol): -2046.4951017001
Atomization energy at 298.15 K (kcal/mol): -2060.3473628751
Atomization enthalpy at 298.15 K (kcal/mol): -2072.795258908
Atomization free energy at 298.15 K (kcal/mol): -1898.2429629051