Molecule SMILES: CCC1(CC1C)N1CC1
Rotational constants A, B, C (GHz): 2.04628, 1.38066, 1.04417
Dipole moment mu (Debye): 1.0627
Isotropic polarizability alpha (Bohr^3): 90.21
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1319.4809
Zero-point vibrational energy (Hartree): 0.215999
Internal energy at 0 K (Hartree): -368.368258
Internal energy at 298.15 K (Hartree): -368.358168
Enthalpy at 298.15 K (Hartree): -368.357224
Free energy at 298.15 K (Hartree): -368.402981
Heat capacity at 298.15 K (cal/mol K): 38.523
Atomization energy at 0 K (kcal/mol): -2200.1256201341
Atomization energy at 298.15 K (kcal/mol): -2215.1243402521
Atomization enthalpy at 298.15 K (kcal/mol): -2228.758228295
Atomization free energy at 298.15 K (kcal/mol): -2039.1802292871