Molecule SMILES: C1CC1C1CC1N1CC1
Rotational constants A, B, C (GHz): 3.26119, 0.99243, 0.83683
Dipole moment mu (Debye): 1.0884
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1458.2208
Zero-point vibrational energy (Hartree): 0.194302
Internal energy at 0 K (Hartree): -367.147974
Internal energy at 298.15 K (Hartree): -367.139051
Enthalpy at 298.15 K (Hartree): -367.138107
Free energy at 298.15 K (Hartree): -367.182364
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -2062.238047492
Atomization energy at 298.15 K (kcal/mol): -2076.1919651251
Atomization enthalpy at 298.15 K (kcal/mol): -2088.639861158
Atomization free energy at 298.15 K (kcal/mol): -1914.4546579201