Molecule SMILES: CCC12C3CC1(C)CN23
Rotational constants A, B, C (GHz): 2.73486, 1.3896, 1.22333
Dipole moment mu (Debye): 1.8076
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1173.5052
Zero-point vibrational energy (Hartree): 0.194207
Internal energy at 0 K (Hartree): -367.163201
Internal energy at 298.15 K (Hartree): -367.154343
Enthalpy at 298.15 K (Hartree): -367.153399
Free energy at 298.15 K (Hartree): -367.196452
Heat capacity at 298.15 K (cal/mol K): 34.421
Atomization energy at 0 K (kcal/mol): -2071.7931270351
Atomization energy at 298.15 K (kcal/mol): -2085.7878327531
Atomization enthalpy at 298.15 K (kcal/mol): -2098.235728786
Atomization free energy at 298.15 K (kcal/mol): -1923.2950047121