Molecule SMILES: C(N1CC1)C12CC(C1)C2
Rotational constants A, B, C (GHz): 4.16968, 0.99354, 0.95425
Dipole moment mu (Debye): 1.0422
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1344.1483
Zero-point vibrational energy (Hartree): 0.195555
Internal energy at 0 K (Hartree): -367.128972
Internal energy at 298.15 K (Hartree): -367.120805
Enthalpy at 298.15 K (Hartree): -367.119861
Free energy at 298.15 K (Hartree): -367.162382
Heat capacity at 298.15 K (cal/mol K): 32.125
Atomization energy at 0 K (kcal/mol): -2050.314121474
Atomization energy at 298.15 K (kcal/mol): -2064.7424359111
Atomization enthalpy at 298.15 K (kcal/mol): -2077.190331944
Atomization free energy at 298.15 K (kcal/mol): -1901.915773082