Molecule SMILES: c1[nH]nc(n1)C2CC2
Rotational constants A, B, C (GHz): 6.15801, 1.45961, 1.30086
Dipole moment mu (Debye): 2.251
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 932.5742
Zero-point vibrational energy (Hartree): 0.122061
Internal energy at 0 K (Hartree): -358.858735
Internal energy at 298.15 K (Hartree): -358.852111
Enthalpy at 298.15 K (Hartree): -358.851167
Free energy at 298.15 K (Hartree): -358.890354
Heat capacity at 298.15 K (cal/mol K): 24.595
Atomization energy at 0 K (kcal/mol): -1488.062919929
Atomization energy at 298.15 K (kcal/mol): -1497.237729018
Atomization enthalpy at 298.15 K (kcal/mol): -1505.535280525
Atomization free energy at 298.15 K (kcal/mol): -1387.1644928011