Molecule SMILES: CC1CN2C3CC12C=C3
Rotational constants A, B, C (GHz): 3.43217, 1.52455, 1.43887
Dipole moment mu (Debye): 0.7609
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1010.7192
Zero-point vibrational energy (Hartree): 0.171588
Internal energy at 0 K (Hartree): -365.897901
Internal energy at 298.15 K (Hartree): -365.890605
Enthalpy at 298.15 K (Hartree): -365.889661
Free energy at 298.15 K (Hartree): -365.928989
Heat capacity at 298.15 K (cal/mol K): 30.921
Atomization energy at 0 K (kcal/mol): -1905.657609249
Atomization energy at 298.15 K (kcal/mol): -1918.855378537
Atomization enthalpy at 298.15 K (kcal/mol): -1930.11728256
Atomization free energy at 298.15 K (kcal/mol): -1769.173146731