Molecule SMILES: C(C1C2CCC12)N1CC1
Rotational constants A, B, C (GHz): 3.77775, 0.98032, 0.93888
Dipole moment mu (Debye): 1.0022
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1366.9299
Zero-point vibrational energy (Hartree): 0.19554
Internal energy at 0 K (Hartree): -367.14344
Internal energy at 298.15 K (Hartree): -367.135051
Enthalpy at 298.15 K (Hartree): -367.134107
Free energy at 298.15 K (Hartree): -367.177065
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -2059.3929216861
Atomization energy at 298.15 K (kcal/mol): -2073.6819291251
Atomization enthalpy at 298.15 K (kcal/mol): -2086.129825158
Atomization free energy at 298.15 K (kcal/mol): -1911.1294877291