Molecule SMILES: C1CN1C1CCC11CC1
Rotational constants A, B, C (GHz): 2.8002, 1.3285, 1.08343
Dipole moment mu (Debye): 1.1155
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1217.7076
Zero-point vibrational energy (Hartree): 0.194748
Internal energy at 0 K (Hartree): -367.151162
Internal energy at 298.15 K (Hartree): -367.142557
Enthalpy at 298.15 K (Hartree): -367.141613
Free energy at 298.15 K (Hartree): -367.184604
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -2064.238546184
Atomization energy at 298.15 K (kcal/mol): -2078.3920116791
Atomization enthalpy at 298.15 K (kcal/mol): -2090.839907712
Atomization free energy at 298.15 K (kcal/mol): -1915.86027808