Molecule SMILES: CCCc1cnn(c1)C
Rotational constants A, B, C (GHz): 5.16352, 0.74078, 0.6894
Dipole moment mu (Debye): 2.2111
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1722.6782
Zero-point vibrational energy (Hartree): 0.183237
Internal energy at 0 K (Hartree): -383.303206
Internal energy at 298.15 K (Hartree): -383.293424
Enthalpy at 298.15 K (Hartree): -383.29248
Free energy at 298.15 K (Hartree): -383.339603
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -2011.043353236
Atomization energy at 298.15 K (kcal/mol): -2023.5690603851
Atomization enthalpy at 298.15 K (kcal/mol): -2035.423960413
Atomization free energy at 298.15 K (kcal/mol): -1870.8967481941