Molecule SMILES: Cc1[nH]c2c(n1)CC=C2
Rotational constants A, B, C (GHz): 4.99452, 1.2501, 1.01239
Dipole moment mu (Debye): 2.9545
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1158.4997
Zero-point vibrational energy (Hartree): 0.138237
Internal energy at 0 K (Hartree): -380.923416
Internal energy at 298.15 K (Hartree): -380.915842
Enthalpy at 298.15 K (Hartree): -380.914898
Free energy at 298.15 K (Hartree): -380.955491
Heat capacity at 298.15 K (cal/mol K): 29.206
Atomization energy at 0 K (kcal/mol): -1773.406949954
Atomization energy at 298.15 K (kcal/mol): -1783.763985999
Atomization enthalpy at 298.15 K (kcal/mol): -1793.246902007
Atomization free energy at 298.15 K (kcal/mol): -1657.290174558