Molecule SMILES: CN1C2C3C2C(C)(C)C13
Rotational constants A, B, C (GHz): 2.59149, 1.72195, 1.32867
Dipole moment mu (Debye): 0.6219
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1073.0183
Zero-point vibrational energy (Hartree): 0.193079
Internal energy at 0 K (Hartree): -367.13892
Internal energy at 298.15 K (Hartree): -367.130073
Enthalpy at 298.15 K (Hartree): -367.129129
Free energy at 298.15 K (Hartree): -367.171713
Heat capacity at 298.15 K (cal/mol K): 35.168
Atomization energy at 0 K (kcal/mol): -2056.556581006
Atomization energy at 298.15 K (kcal/mol): -2070.558189323
Atomization enthalpy at 298.15 K (kcal/mol): -2083.006085356
Atomization free energy at 298.15 K (kcal/mol): -1907.771059561