Molecule SMILES: C1C(C1N1CC1)N1CC1
Rotational constants A, B, C (GHz): 4.13765, 0.87652, 0.77008
Dipole moment mu (Debye): 0.657
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1526.3528
Zero-point vibrational energy (Hartree): 0.182223
Internal energy at 0 K (Hartree): -383.183212
Internal energy at 298.15 K (Hartree): -383.174419
Enthalpy at 298.15 K (Hartree): -383.173475
Free energy at 298.15 K (Hartree): -383.217431
Heat capacity at 298.15 K (cal/mol K): 33.318
Atomization energy at 0 K (kcal/mol): -1935.7460382901
Atomization energy at 298.15 K (kcal/mol): -1948.8923518401
Atomization enthalpy at 298.15 K (kcal/mol): -1960.747251868
Atomization free energy at 298.15 K (kcal/mol): -1794.232718646