Molecule SMILES: c1cnn(c1)C2CC2
Rotational constants A, B, C (GHz): 6.03749, 1.47715, 1.31155
Dipole moment mu (Debye): 2.3282
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 941.8638
Zero-point vibrational energy (Hartree): 0.133049
Internal energy at 0 K (Hartree): -342.785378
Internal energy at 298.15 K (Hartree): -342.778688
Enthalpy at 298.15 K (Hartree): -342.777744
Free energy at 298.15 K (Hartree): -342.817058
Heat capacity at 298.15 K (cal/mol K): 25.397
Atomization energy at 0 K (kcal/mol): -1590.63491356
Atomization energy at 298.15 K (kcal/mol): -1600.657487308
Atomization enthalpy at 298.15 K (kcal/mol): -1609.54803482
Atomization free energy at 298.15 K (kcal/mol): -1483.397390514