Molecule SMILES: CCN1C2C3CC3(C)C12
Rotational constants A, B, C (GHz): 3.05262, 1.26142, 1.112
Dipole moment mu (Debye): 1.2775
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1227.3581
Zero-point vibrational energy (Hartree): 0.193944
Internal energy at 0 K (Hartree): -367.154781
Internal energy at 298.15 K (Hartree): -367.1459
Enthalpy at 298.15 K (Hartree): -367.144956
Free energy at 298.15 K (Hartree): -367.188127
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -2066.509501255
Atomization energy at 298.15 K (kcal/mol): -2080.489774266
Atomization enthalpy at 298.15 K (kcal/mol): -2092.937670299
Atomization free energy at 298.15 K (kcal/mol): -1918.070992287