Molecule SMILES: CC(C)n1cnnc1
Rotational constants A, B, C (GHz): 4.46755, 1.40386, 1.3909
Dipole moment mu (Debye): 6.2478
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 973.6234
Zero-point vibrational energy (Hartree): 0.143351
Internal energy at 0 K (Hartree): -360.065318
Internal energy at 298.15 K (Hartree): -360.057541
Enthalpy at 298.15 K (Hartree): -360.056597
Free energy at 298.15 K (Hartree): -360.098167
Heat capacity at 298.15 K (cal/mol K): 28.191
Atomization energy at 0 K (kcal/mol): -1617.352991762
Atomization energy at 298.15 K (kcal/mol): -1627.5813884621
Atomization enthalpy at 298.15 K (kcal/mol): -1637.064931979
Atomization free energy at 298.15 K (kcal/mol): -1503.855438932