Molecule SMILES: O=C1CC2(CC12)N1CC1
Rotational constants A, B, C (GHz): 3.52938, 1.21057, 1.11023
Dipole moment mu (Debye): 3.3676
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1139.2595
Zero-point vibrational energy (Hartree): 0.147304
Internal energy at 0 K (Hartree): -401.903146
Internal energy at 298.15 K (Hartree): -401.895285
Enthalpy at 298.15 K (Hartree): -401.894341
Free energy at 298.15 K (Hartree): -401.935745
Heat capacity at 298.15 K (cal/mol K): 30.561
Atomization energy at 0 K (kcal/mol): -1772.6156611051
Atomization energy at 298.15 K (kcal/mol): -1783.6811548111
Atomization enthalpy at 298.15 K (kcal/mol): -1793.757066824
Atomization free energy at 298.15 K (kcal/mol): -1650.1943027861