Molecule SMILES: CCc1cn(c(n1)C)C
Rotational constants A, B, C (GHz): 3.28076, 1.06442, 0.85734
Dipole moment mu (Debye): 3.4979
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1436.9546
Zero-point vibrational energy (Hartree): 0.182393
Internal energy at 0 K (Hartree): -383.329287
Internal energy at 298.15 K (Hartree): -383.319199
Enthalpy at 298.15 K (Hartree): -383.318255
Free energy at 298.15 K (Hartree): -383.365199
Heat capacity at 298.15 K (cal/mol K): 35.717
Atomization energy at 0 K (kcal/mol): -2027.4094154651
Atomization energy at 298.15 K (kcal/mol): -2039.7431048601
Atomization enthalpy at 298.15 K (kcal/mol): -2051.598004888
Atomization free energy at 298.15 K (kcal/mol): -1886.9584685581