Molecule SMILES: C1CN1C12CC(C1)C=C2
Rotational constants A, B, C (GHz): 3.76623, 1.35788, 1.24393
Dipole moment mu (Debye): 1.1097
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1079.0628
Zero-point vibrational energy (Hartree): 0.172494
Internal energy at 0 K (Hartree): -365.942763
Internal energy at 298.15 K (Hartree): -365.93541
Enthalpy at 298.15 K (Hartree): -365.934466
Free energy at 298.15 K (Hartree): -365.974587
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1933.808918007
Atomization energy at 298.15 K (kcal/mol): -1946.970919282
Atomization enthalpy at 298.15 K (kcal/mol): -1958.232823305
Atomization free energy at 298.15 K (kcal/mol): -1797.786302113