Molecule SMILES: CN1C2C3C4CC4C2C13
Rotational constants A, B, C (GHz): 4.6637, 1.34596, 1.28463
Dipole moment mu (Debye): 1.2018
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.097
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1056.2327
Zero-point vibrational energy (Hartree): 0.173047
Internal energy at 0 K (Hartree): -365.921402
Internal energy at 298.15 K (Hartree): -365.914497
Enthalpy at 298.15 K (Hartree): -365.913553
Free energy at 298.15 K (Hartree): -365.952212
Heat capacity at 298.15 K (cal/mol K): 29.38
Atomization energy at 0 K (kcal/mol): -1920.404698258
Atomization energy at 298.15 K (kcal/mol): -1933.847823565
Atomization enthalpy at 298.15 K (kcal/mol): -1945.109727588
Atomization free energy at 298.15 K (kcal/mol): -1783.745788238