Molecule SMILES: O=C1CC2(N1)C1CCC21
Rotational constants A, B, C (GHz): 4.87602, 1.04729, 1.0036
Dipole moment mu (Debye): 4.0128
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1211.7814
Zero-point vibrational energy (Hartree): 0.148128
Internal energy at 0 K (Hartree): -401.934775
Internal energy at 298.15 K (Hartree): -401.92695
Enthalpy at 298.15 K (Hartree): -401.926006
Free energy at 298.15 K (Hartree): -401.967352
Heat capacity at 298.15 K (cal/mol K): 30.43
Atomization energy at 0 K (kcal/mol): -1792.463143266
Atomization energy at 298.15 K (kcal/mol): -1803.551227296
Atomization enthalpy at 298.15 K (kcal/mol): -1813.627139309
Atomization free energy at 298.15 K (kcal/mol): -1670.0279797491