Molecule SMILES: CN1C2C3(C)CC2(C)C13
Rotational constants A, B, C (GHz): 2.30051, 1.8036, 1.17259
Dipole moment mu (Debye): 1.0225
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0948
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1147.0833
Zero-point vibrational energy (Hartree): 0.192484
Internal energy at 0 K (Hartree): -367.126433
Internal energy at 298.15 K (Hartree): -367.117338
Enthalpy at 298.15 K (Hartree): -367.116394
Free energy at 298.15 K (Hartree): -367.159402
Heat capacity at 298.15 K (cal/mol K): 35.633
Atomization energy at 0 K (kcal/mol): -2048.720876123
Atomization energy at 298.15 K (kcal/mol): -2062.5668622081
Atomization enthalpy at 298.15 K (kcal/mol): -2075.014758241
Atomization free energy at 298.15 K (kcal/mol): -1900.045796262