Molecule SMILES: C1CC1CN2CC2
Rotational constants A, B, C (GHz): 8.01379, 1.35411, 1.32962
Dipole moment mu (Debye): 1.0336
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 967.1248
Zero-point vibrational energy (Hartree): 0.160498
Internal energy at 0 K (Hartree): -289.791234
Internal energy at 298.15 K (Hartree): -289.784015
Enthalpy at 298.15 K (Hartree): -289.783071
Free energy at 298.15 K (Hartree): -289.822918
Heat capacity at 298.15 K (cal/mol K): 26.764
Atomization energy at 0 K (kcal/mol): -1646.419208642
Atomization energy at 298.15 K (kcal/mol): -1657.8869356171
Atomization enthalpy at 298.15 K (kcal/mol): -1667.964102648
Atomization free energy at 298.15 K (kcal/mol): -1528.5629782981