Molecule SMILES: C1CN1C1C2CC1C2
Rotational constants A, B, C (GHz): 5.11764, 1.54411, 1.45069
Dipole moment mu (Debye): 1.0887
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 935.3111
Zero-point vibrational energy (Hartree): 0.167387
Internal energy at 0 K (Hartree): -327.833917
Internal energy at 298.15 K (Hartree): -327.827147
Enthalpy at 298.15 K (Hartree): -327.826203
Free energy at 298.15 K (Hartree): -327.865008
Heat capacity at 298.15 K (cal/mol K): 27.097
Atomization energy at 0 K (kcal/mol): -1769.355124341
Atomization energy at 298.15 K (kcal/mol): -1781.9937831101
Atomization enthalpy at 298.15 K (kcal/mol): -1792.663318637
Atomization free energy at 298.15 K (kcal/mol): -1641.999662755