Molecule SMILES: Cc1nc([nH]n1)C2CC2
Rotational constants A, B, C (GHz): 4.12812, 1.06251, 0.91024
Dipole moment mu (Debye): 2.6395
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1311.1534
Zero-point vibrational energy (Hartree): 0.149661
Internal energy at 0 K (Hartree): -398.160047
Internal energy at 298.15 K (Hartree): -398.151718
Enthalpy at 298.15 K (Hartree): -398.150774
Free energy at 298.15 K (Hartree): -398.193694
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1772.948240875
Atomization energy at 298.15 K (kcal/mol): -1783.71943286
Atomization enthalpy at 298.15 K (kcal/mol): -1793.795344873
Atomization free energy at 298.15 K (kcal/mol): -1650.824321822