Molecule SMILES: CCC1CC1(C)N1CC1
Rotational constants A, B, C (GHz): 3.56639, 0.87173, 0.85419
Dipole moment mu (Debye): 1.0761
Isotropic polarizability alpha (Bohr^3): 91.16
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1542.0675
Zero-point vibrational energy (Hartree): 0.215814
Internal energy at 0 K (Hartree): -368.371873
Internal energy at 298.15 K (Hartree): -368.361639
Enthalpy at 298.15 K (Hartree): -368.360695
Free energy at 298.15 K (Hartree): -368.407439
Heat capacity at 298.15 K (cal/mol K): 38.541
Atomization energy at 0 K (kcal/mol): -2202.3940651691
Atomization energy at 298.15 K (kcal/mol): -2217.3024239911
Atomization enthalpy at 298.15 K (kcal/mol): -2230.936312034
Atomization free energy at 298.15 K (kcal/mol): -2041.9776644091