Molecule SMILES: Cc1cnn2c1CCC2
Rotational constants A, B, C (GHz): 3.06691, 1.55391, 1.06349
Dipole moment mu (Debye): 2.942
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1141.5681
Zero-point vibrational energy (Hartree): 0.162759
Internal energy at 0 K (Hartree): -382.114258
Internal energy at 298.15 K (Hartree): -382.106248
Enthalpy at 298.15 K (Hartree): -382.105304
Free energy at 298.15 K (Hartree): -382.147879
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1892.8194026181
Atomization energy at 298.15 K (kcal/mol): -1904.6799502271
Atomization enthalpy at 298.15 K (kcal/mol): -1915.348858245
Atomization free energy at 298.15 K (kcal/mol): -1764.3017943641