Molecule SMILES: c1c[nH]nc1C2CC2
Rotational constants A, B, C (GHz): 6.00792, 1.40091, 1.2483
Dipole moment mu (Debye): 1.8377
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 974.67
Zero-point vibrational energy (Hartree): 0.133417
Internal energy at 0 K (Hartree): -342.794494
Internal energy at 298.15 K (Hartree): -342.78771
Enthalpy at 298.15 K (Hartree): -342.786766
Free energy at 298.15 K (Hartree): -342.825833
Heat capacity at 298.15 K (cal/mol K): 25.976
Atomization energy at 0 K (kcal/mol): -1596.355285604
Atomization energy at 298.15 K (kcal/mol): -1606.318873506
Atomization enthalpy at 298.15 K (kcal/mol): -1615.209421018
Atomization free energy at 298.15 K (kcal/mol): -1488.903781989