Molecule SMILES: CC(C)C1C2C3CC2N13
Rotational constants A, B, C (GHz): 3.96942, 1.11234, 1.01293
Dipole moment mu (Debye): 1.5571
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1286.2235
Zero-point vibrational energy (Hartree): 0.194082
Internal energy at 0 K (Hartree): -367.120697
Internal energy at 298.15 K (Hartree): -367.112176
Enthalpy at 298.15 K (Hartree): -367.111232
Free energy at 298.15 K (Hartree): -367.15378
Heat capacity at 298.15 K (cal/mol K): 33.449
Atomization energy at 0 K (kcal/mol): -2045.1214844991
Atomization energy at 298.15 K (kcal/mol): -2059.3276607501
Atomization enthalpy at 298.15 K (kcal/mol): -2071.775556783
Atomization free energy at 298.15 K (kcal/mol): -1896.5179406641