Molecule SMILES: C(C1CN1)N1CC1
Rotational constants A, B, C (GHz): 7.50121, 1.51878, 1.38594
Dipole moment mu (Debye): 2.2583
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 896.8256
Zero-point vibrational energy (Hartree): 0.14929
Internal energy at 0 K (Hartree): -305.831035
Internal energy at 298.15 K (Hartree): -305.823995
Enthalpy at 298.15 K (Hartree): -305.823051
Free energy at 298.15 K (Hartree): -305.862478
Heat capacity at 298.15 K (cal/mol K): 25.799
Atomization energy at 0 K (kcal/mol): -1522.790523007
Atomization energy at 298.15 K (kcal/mol): -1533.48139384
Atomization enthalpy at 298.15 K (kcal/mol): -1542.965564866
Atomization free energy at 298.15 K (kcal/mol): -1411.1604369611