Molecule SMILES: c1cnn2c1CC2
Rotational constants A, B, C (GHz): 6.64978, 2.96368, 2.10499
Dipole moment mu (Debye): 2.9336
Isotropic polarizability alpha (Bohr^3): 60.06
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 597.8768
Zero-point vibrational energy (Hartree): 0.105219
Internal energy at 0 K (Hartree): -303.481839
Internal energy at 298.15 K (Hartree): -303.476542
Enthalpy at 298.15 K (Hartree): -303.475597
Free energy at 298.15 K (Hartree): -303.51102
Heat capacity at 298.15 K (cal/mol K): 19.699
Atomization energy at 0 K (kcal/mol): -1304.352130071
Atomization energy at 298.15 K (kcal/mol): -1312.582538115
Atomization enthalpy at 298.15 K (kcal/mol): -1319.694097612
Atomization free energy at 298.15 K (kcal/mol): -1218.044542211